[ CAS No. 213383-02-9 ] {[proInfo.proName]}

Name: 213383-02-9|(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-(tert-butyl)phenyl)propanoic acid|98%
Brand: Ambeed
SKU: A735233
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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 213383-02-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 213383-02-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 213383-02-9 ]

SDS Specification

Alternatived Products of [ 213383-02-9 ]

Product Details of [ 213383-02-9 ]

CAS No. :	213383-02-9	MDL No. :	MFCD02094466
Formula :	C₂₈H₂₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKEORFXNCSRZFL-VWLOTQADSA-N
M.W :	443.53	Pubchem ID :	2761486
Synonyms :

Calculated chemistry of [ 213383-02-9 ]

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.93
TPSA :	75.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	6.32
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	5.46
Consensus Log Po/w :	4.95

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000184 mg/ml ; 0.000000416 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.7
Solubility :	0.0000089 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000129 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.38

Safety of [ 213383-02-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 213383-02-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 213383-02-9 ]

[ 213383-02-9 ] Synthesis Path-Downstream 1~20

1
[ 82911-69-1 ]
[ 82372-74-5 ]
[ 213383-02-9 ]

Reference： [1]Synthetic Communications,1998,vol. 28,p. 3015 - 3019

2
[ 71989-14-5 ]
[ 86060-81-3 ]
[ 143824-78-6 ]
[ 213383-02-9 ]
[4-tert-butyl-Phe₉] U-II_(4-11) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction;

Reference： [1]Chatenet, David; Dubessy, Christophe; Boularan, Cédric; Scalbert, Elizabeth; Pfeiffer, Bruno; Renard, Pierre; Lihrmann, Isabelle; Pacaud, Pierre; Tonon, Marie-Christine; Vaudry, Hubert; Leprince, Jérôme [Journal of Medicinal Chemistry, 2006, vol. 49, # 24, p. 7234 - 7238]

3
[ 71989-14-5 ]
[ 86060-81-3 ]
[ 143824-78-6 ]
[ 213383-02-9 ]
[4-tert-butyl-Phe₆] U-II_(4-11) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction;

4
[ 18880-00-7 ]
[ 213383-02-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 1.) NaOEt / 1.) EtOH, reflux, 1 h, 2.) EtOH, 0-5 deg C, 4 h 2: aq. NaOH / 21 h / Heating 3: conc. HCl / Heating 4: 92 percent / aq. LiOH / 48 h / 40 °C / porcine kidney acylase 5: 53 percent / aq. Na₂CO₃ / dioxane / 1.) 0-5 deg C, 2 h, 2.) -> room temperature, 1.5 h

Reference： [1]Jiang, Jianjun; Miller, Robert B.; Tolle, John C. [Synthetic Communications, 1998, vol. 28, # 16, p. 3015 - 3019]

5
2-Acetylamino-2-(4-tert-butyl-benzyl)-malonic acid [ No CAS ]
[ 213383-02-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: conc. HCl / Heating 2: 92 percent / aq. LiOH / 48 h / 40 °C / porcine kidney acylase 3: 53 percent / aq. Na₂CO₃ / dioxane / 1.) 0-5 deg C, 2 h, 2.) -> room temperature, 1.5 h

Reference： [1]Jiang, Jianjun; Miller, Robert B.; Tolle, John C. [Synthetic Communications, 1998, vol. 28, # 16, p. 3015 - 3019]

6
[ 177842-12-5 ]
[ 213383-02-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: aq. NaOH / 21 h / Heating 2: conc. HCl / Heating 3: 92 percent / aq. LiOH / 48 h / 40 °C / porcine kidney acylase 4: 53 percent / aq. Na₂CO₃ / dioxane / 1.) 0-5 deg C, 2 h, 2.) -> room temperature, 1.5 h

Reference： [1]Jiang, Jianjun; Miller, Robert B.; Tolle, John C. [Synthetic Communications, 1998, vol. 28, # 16, p. 3015 - 3019]

7
[ 213383-01-8 ]
[ 213383-02-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 92 percent / aq. LiOH / 48 h / 40 °C / porcine kidney acylase 2: 53 percent / aq. Na₂CO₃ / dioxane / 1.) 0-5 deg C, 2 h, 2.) -> room temperature, 1.5 h

Reference： [1]Jiang, Jianjun; Miller, Robert B.; Tolle, John C. [Synthetic Communications, 1998, vol. 28, # 16, p. 3015 - 3019]

8
Fmoc-His(1-Bzl)-OH [ No CAS ]
[ 71989-23-6 ]
[ 86123-10-6 ]
[ 109425-55-0 ]
1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan [ No CAS ]
[ 213383-02-9 ]
[ 1213773-55-7 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-His(1-Bzl)-OH With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 3h; solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.25h; Stage #3: Fmoc-Ile-OH; Fmoc-D-Phe-OH; Fmoc-Orn(Boc)-OH; 1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;

Reference： [1]Location in patent: experimental part Sharma, Rohit K.; Sundriyal, Sandeep; Wangoo, Nishima; Tegge, Werner; Jain, Rahul [ChemMedChem, 2010, vol. 5, # 1, p. 86 - 95]

9
Fmoc-His(1-Bzl)-OH [ No CAS ]
[ 71989-23-6 ]
[ 86123-10-6 ]
[ 109425-55-0 ]
1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan [ No CAS ]
[ 213383-02-9 ]
[ 1213772-91-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-His(1-Bzl)-OH With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 3h; solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.25h; Stage #3: Fmoc-Ile-OH; Fmoc-D-Phe-OH; Fmoc-Orn(Boc)-OH; 1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;

Reference： [1]Location in patent: experimental part Sharma, Rohit K.; Sundriyal, Sandeep; Wangoo, Nishima; Tegge, Werner; Jain, Rahul [ChemMedChem, 2010, vol. 5, # 1, p. 86 - 95]

10
Fmoc-His(1-Bzl)-OH [ No CAS ]
[ 71989-23-6 ]
[ 86123-10-6 ]
[ 109425-55-0 ]
[ 213383-02-9 ]
[ 1213772-58-7 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-His(1-Bzl)-OH With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 3h; solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.25h; Stage #3: Fmoc-Ile-OH; Fmoc-D-Phe-OH; Fmoc-Orn(Boc)-OH; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;

Reference： [1]Location in patent: experimental part Sharma, Rohit K.; Sundriyal, Sandeep; Wangoo, Nishima; Tegge, Werner; Jain, Rahul [ChemMedChem, 2010, vol. 5, # 1, p. 86 - 95]

11
Fmoc-His(1-Bzl)-OH [ No CAS ]
[ 86123-10-6 ]
[ 109425-55-0 ]
1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan [ No CAS ]
[ 213383-02-9 ]
[ 1213773-23-9 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-His(1-Bzl)-OH With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 3h; solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.25h; Stage #3: Fmoc-D-Phe-OH; Fmoc-Orn(Boc)-OH; 1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;

Reference： [1]Location in patent: experimental part Sharma, Rohit K.; Sundriyal, Sandeep; Wangoo, Nishima; Tegge, Werner; Jain, Rahul [ChemMedChem, 2010, vol. 5, # 1, p. 86 - 95]

12
[ 29022-11-5 ]
[ 213383-02-9 ]
[ 1334818-08-4 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine With piperidine In N,N-dimethyl-formamide at 20℃; for 0.333333h; Automated synthesizer; solid phase reaction; Stage #2: N-(fluoren-9-ylmethoxycarbonyl)glycine With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 1.25h; Automated synthesizer; solid phase reaction; Stage #3: N-(fluoren-9-ylmethoxycarbonyl)glycine Further stages;

Reference： [1]Location in patent: experimental part Logsdon, Leigh A.; Schardon, Christopher L.; Ramalingam, Vijayakumar; Kwee, Sharon K.; Urbach, Adam R. [Journal of the American Chemical Society, 2011, vol. 133, # 42, p. 17087 - 17092]

13
[ 35661-40-6 ]
[ 105047-45-8 ]
[ 158599-00-9 ]
[ 213383-02-9 ]
K-F(4-t-Bu)-F-O [ No CAS ]

Reference： [1]RSC Advances,2015,vol. 5,p. 22674 - 22684

14
[ 35661-40-6 ]
[ 105047-45-8 ]
[ 158599-00-9 ]
[ 213383-02-9 ]
K-F-F(4-t-Bu)-O [ No CAS ]

Reference： [1]RSC Advances,2015,vol. 5,p. 22674 - 22684

15
[ 35661-40-6 ]
[ 158599-00-9 ]
[ 213383-02-9 ]
F(4-t-Bu)-O-F-O [ No CAS ]

Reference： [1]RSC Advances,2015,vol. 5,p. 22674 - 22684

16
[ 35661-40-6 ]
[ 158599-00-9 ]
[ 213383-02-9 ]
F-O-F(4-t-Bu)-O [ No CAS ]

Reference： [1]RSC Advances,2015,vol. 5,p. 22674 - 22684

17
[ 35661-60-0 ]
[ 71989-33-8 ]
[ 213383-02-9 ]
Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
L-S-F(4-t-Bu)-R [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 2h; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.0833333h; Stage #3: Fmoc-Leu-OH; Fmoc-Ser(tBu)-OH; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;

Reference： [1]Mahindra, Amit; Gangwal, Rahul P.; Bansal, Sunil; Goldfarb, Nathan E.; Dunn, Ben M.; Sangamwar, Abhay T.; Jain, Rahul [RSC Advances, 2015, vol. 5, # 29, p. 22674 - 22684]

18
Fmoc-N(Me)-Arg(Pbf)-OH [ No CAS ]
Fmoc-L-Pen(Acm)-OH [ No CAS ]
[ 35661-60-0 ]
[ 71989-33-8 ]
[ 71989-14-5 ]
[ 71989-26-9 ]
[ 71989-35-0 ]
[ 203854-49-3 ]
[ 213383-02-9 ]
C₆₇H₁₁₃N₁₇O₁₉S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Lys(tert-butoxycarbonyl) With ethyl cyanoglyoxylate-2-oxime; diisopropyl-carbodiimide In N,N-dimethyl-formamide Stage #2: With piperidine In N,N-dimethyl-formamide Stage #3: Fmoc-N(Me)-Arg(Pbf)-OH; Fmoc-L-Pen(Acm)-OH; Fmoc-Leu-OH; Fmoc-Ser(tBu)-OH; Fmoc-(tBu)Asp-OH; Fmoc-Thr(tBu)-OH; (3S)-3-([(9H-fluoren-9-yl)methoxy]carbonyl)aminohexanedioic acid 6-(tert-butyl) ester; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;	6 SOLID PHASE SYNTHESIS OF COMPOUND A WITH Pen(Acm) A peptide dimer compound, Compound A, comprising two peptide monomers linked at their respective C-termini by a diglycolic acid (DIG) linker was synthesized as described below. Peytide sequence assembly The monomer peptide sequence Ac-Pen-/Vr(Me)Arg-Ser-Asp-Thr-Leu-Pen-Phe(4-iBu)- /ThomoGlu-(D)Lys-NH2 (SEQ ID NO: l) was assembled by standard solid phase peptide synthesis techniques as follows with the starting materials described in Table 2. Solid phase synthesis was performed on a tricyclic amide linker resin (DL-form, 200- 400 mesh, 0.6 mmol/g loading, 18.0 mmol scale). Approximately 2 equivalents of the Fmoc- proteted amino acid was combined with 3.0 eq Oxyma (Ethyl (hydroxyimino)cyanoacetate) and 2.6 eq DIC (N,N'-Diisopropylcarbodiimide in DMF), and after 20 minutes of stirring the activated amino acid was added to the resin. After 20 minutes an extra 1.4 eq of DIC was added to the coupling solution in the reactor and the coupling reaction proceeded for approximately 1.3 hour to 2.0 hours. The coupling reaction was monitored by removing a sample of the resin from the reactor, washing it multiple times in a micro filtration syringe with DMF and IP A, and performing an appropriate clorimetric test for the specific amino acid. Fmoc-deprotection was performed using a solution of 20/80 piperidine Pen(Acm) was coupled as follows: 2.0 eq amino acid, 2.2 eq oxyma, and 2.0 eq DIC in 50:50 DCM:DMF were allowed to react for 20 minutes, after which the activated amino acid was transferred to the reactor and allowed to react for approximately 48 hrs at room temperature. The reaction was monitored Pen(Trt) was coupled as follows: 2.0 eq amino acid, 2.2 eq oxyma, and 2.0 eq DIC in 50:50 DGVTDMF were allowed to react for 20 minutes, after which the activated amino acid was transferred to the reactor and allowed to react for approximately 72 hrs at room temperature. The reaction was monitored After the final Pen(Acm) was coupled (coupling 10), Fmoc-deprotection was performed and the A -term in us of Pen(Acm) was capped with acetic anhydride. The resulting fully protected resin was washed with DMF and Isopropanol (IP A) and dried under vacuum. After the final Pen(Trt) was coupled (coupling 10), Fmoc-deprotection was performed and the A -term in us of Pen(Trt) was capped with acetic anhydride. The resulting fully protected resin was washed with DMF and Isopropanol (IPA) and dried under vacuum.

Reference： [1]Current Patent Assignee: PROTAGONIST THERAPEUTICS, INC. - WO2020/198682, 2020, A1 Location in patent: Paragraph 00255-00262

19
Fmoc-Ala-O-Wang resin [ No CAS ]
[ 68858-20-8 ]
[ 71989-23-6 ]
[ 213383-02-9 ]
C₂₇H₄₄N₄O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Ala-O-Wang resin With piperidine In N,N-dimethyl-formamide at 60℃; Microwave irradiation; Stage #2: Fmoc-Ile-OH With benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; O‐(1H‐benzotriazol‐1‐yl)‐N,N,N′,N′‐tetramethyluronium tetrafluoroborate In N,N-dimethyl-formamide at 60℃; for 0.225h; Microwave irradiation; Stage #3: Fmoc-Val-OH; 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine Further stages;	4.1 General procedure for the synthesis of tetrapeptides General procedure: A fully automated CEM Liberty 1 microwave peptide synthesizer was used to synthesize the peptides using a protocol previously optimized in the laboratory [18]. Fmoc-protected amino acid preloaded on Wang resin (1 equiv.) was allowed to swell in DMF in a sintered MW reaction vessel for 15min. Fmoc group was deprotected employing 20% piperidine in DMF (7mL), MW, 40W at 60°C in two independent cycles of 1.5min and 3min each. Washing was carried out using DMF after each deprotection step. N-terminal protected amino acids, Fmoc-AAn-OH (4 equiv.) along with coupling reagents, TBTU (4 equiv.) and HOBt (4 equiv.) along with base DIPEA (5 equiv.) in DMF (2mL) at 60°C, 40W for 13.5min was adopted. After completion, mixture was cooled, and subsequent washing cycles using DMF were performed. Fmoc deprotection derived dibenzofulvene adduct monitoring; Kaiser test (primary amine); and acetaldehyde test (secondary amine) were employed to monitor the coupling reactions. Desired length of protected tetrapeptides was synthesized by following subsequent coupling reactions. Finally, peptides were Fmoc deprotected and washed with DMF, MeOH and CH2Cl2 sequentially and finally dried. Beads were treated with cleavage cocktail of TFA:TIPS:H2O (9.5:0.25:0.25, 15mL) at ambient temperature with stirring for 2.5h, to obtain peptide free from resin. Reaction mixture was filtered; filtrate was evaporated on a rotary-evaporator and precipitated with diethyl ether to provide crude peptide. This crude mixture was dissolved in H2O:CH3OH (1:1 v/v) and loaded upon a preparative reverse-phase (RP)-HPLC column using CH3CN-H2O-0.008% TFA system at a 21mL/min flow rate. Fractions containing the pure peptide were pooled, rotary-evaporated and analyzed for final purity using analytical RP-HPLC on a gradient solvent system of CH3CN-H2O-0.008% TFA system at a flow rate of 1mL/min. MeOH (HPLC grade, 1mg/mL) was used to dissolve the samples. Virtis bench top freeze dryer was used to lyophilize the peptides. Briefly, peptides were dissolved in 80% AcOH in H2O, pre-freezed at-70°C, lyophilized at-100°C and finally stored at-80°C until further use.

Reference： [1]Kapadia, Akshay; Sharma, Krishna K.; Maurya, Indresh Kumar; Singh, Varinder; Khullar, Madhu; Jain, Rahul [European Journal of Medicinal Chemistry, 2021, vol. 212]

20
[ 1025796-31-9 ]
[ 213383-02-9 ]
tri-tert-butyl (5S,12S,16S)-5-[(4-tert-butylphenyl)methyl]-1-(9H-fluoren-9-yl)-3,6,14-trioxo-2-oxa-4,7,13,15-tetraazaoctadecane-12,16,18-tricarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
340 mg	With 4-methyl-morpholine; HATU In N,N-dimethyl-formamide at 18 - 25℃; Inert atmosphere;	tri-tert-butyl (5S,12S,16S)-5-[(4-tert-butylphenyl)methyl]-1-(9H-fluoren-9-yl)-3,6,14-trioxo- 2-oxa-4,7,13,15-tetraazaoctadecane-12,16,18-tricarboxylate di-tert-butyl N-[(2S)-6-amino-1-tert-butoxy-1-oxohexan-2-yl]carbamoyl}-L-glutamate (300 mg, 70 % purity, 431 µmol) and 4-tert-butyl-N-[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine (287 mg, 646 µmol) were solubilised in DMF (3.3 ml), 4-methylmorpholine (140 µl, 1.3 mmol, CAS-RN: 109-02-4) and HATU (246 mg, 646 µmol) were added and the mixture was stirred under argon at rt. The mixture was evaporated and purified by preparative HPLC (C18, acetonitrile/water with 0.1% formic acid) to give 340 mg (98 % purity, 85 % yield) of the target compound. (1010) LC-MS (Method 1): Rt = 1.75 min; MS (ESIpos): m/z = 914 [M+H]+ (1011) H-NMR (400 MHz, DMSO-d6) d [ppm]: 1.180 (5.18), 1.235 (0.77), 1.381 (16.00), 2.297 (1.09), 4.073 (0.57), 6.275 (0.58), 7.168 (0.60), 7.189 (0.94), 7.218 (0.86), 7.231 (0.58), 7.249 (0.52), 7.274 (0.46), 7.293 (0.41), 7.395 (0.54), 7.411 (0.46), 7.865 (0.67), 7.883 (0.61).

Reference： [1]Current Patent Assignee: BAYER AG - WO2021/13978, 2021, A1 Location in patent: Page/Page column 136

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P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 213383-02-9 ] {[proInfo.proName]}

Quality Control of [ 213383-02-9 ]

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Product Details of [ 213383-02-9 ]

Calculated chemistry of [ 213383-02-9 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 213383-02-9 ]

[ 213383-02-9 ] Synthesis Path-Downstream 1~20

Related Functional Groups of [ 213383-02-9 ]

Amino Acid Derivatives

Precautionary Statements-General

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[ 213383-02-9 ]