[ CAS No. 281655-61-6 ] {[proInfo.proName]}

Name: 281655-61-6|(2S)-2-([(9H-fluoren-9-ylmethoxy)carbonyl]amino)-3-(quinolin-3-yl)propanoic acid|95%
Brand: Ambeed
SKU: A808423
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2D 3D

Structure of 281655-61-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 281655-61-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 281655-61-6 ]

SDS Specification

Alternatived Products of [ 281655-61-6 ]

Product Details of [ 281655-61-6 ]

CAS No. :	281655-61-6	MDL No. :	MFCD01632017
Formula :	C₂₇H₂₂N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZZZBOUYIXBVNP-VWLOTQADSA-N
M.W :	438.47	Pubchem ID :	59859645
Synonyms :

Calculated chemistry of [ 281655-61-6 ]

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.96
TPSA :	88.52 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.00106 mg/ml ; 0.00000241 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.000137 mg/ml ; 0.000000312 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.63
Solubility :	0.00000102 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

Safety of [ 281655-61-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 281655-61-6 ]

* 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 [ 281655-61-6 ]

[ 281655-61-6 ] Synthesis Path-Downstream 1~4

1
[ 13669-42-6 ]
[ 281655-61-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.5 h / 20 °C / Inert atmosphere 1.2: 3 h / 20 °C / Inert atmosphere 2.1: (-)-1,2-bis-((2R,5R)-2,5-diethylphospholano)benzene(cyclooctadiene) rhodium(I) trifluoromethanesulfonate; hydrogen / ethyl acetate / 24 h / 50 °C / 30003 Torr / Inert atmosphere 3.1: hydrogenchloride / water / 6 h / 100 °C / Inert atmosphere 4.1: sodium carbonate / 1,4-dioxane / 48 h / 0 - 20 °C / Inert atmosphere
	Multi-step reaction with 4 steps 1.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.5 h / 20 °C / Inert atmosphere 1.2: 3 h / 20 °C / Inert atmosphere 2.1: (R)-[Rh(COD)(MaxPHOS)]BF₄; hydrogen / methanol / 24 h / 25 °C / 11251.1 Torr / Inert atmosphere 3.1: hydrogenchloride / water / 6 h / 100 °C / Inert atmosphere 4.1: sodium carbonate / 1,4-dioxane / 48 h / 0 - 20 °C / Inert atmosphere

Reference： [1]Ramon, Rosario; Martin-Gago, Pablo; Verdaguer, Xavier; Macias, Maria J.; Martin-Malpartida, Pau; Fernandez-Carneado, Jimena; Gomez-Caminals, Marc; Ponsati, Berta; Lopez-Ruiz, Pilar; Cortes, Maria Alicia; Colas, Begona; Riera, Antoni [ChemBioChem, 2011, vol. 12, # 4, p. 625 - 632]
[2]Ramon, Rosario; Martin-Gago, Pablo; Verdaguer, Xavier; Macias, Maria J.; Martin-Malpartida, Pau; Fernandez-Carneado, Jimena; Gomez-Caminals, Marc; Ponsati, Berta; Lopez-Ruiz, Pilar; Cortes, Maria Alicia; Colas, Begona; Riera, Antoni [ChemBioChem, 2011, vol. 12, # 4, p. 625 - 632]

2
[ 1282534-49-9 ]
[ 281655-61-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: (-)-1,2-bis-((2R,5R)-2,5-diethylphospholano)benzene(cyclooctadiene) rhodium(I) trifluoromethanesulfonate; hydrogen / ethyl acetate / 24 h / 50 °C / 30003 Torr / Inert atmosphere 2: hydrogenchloride / water / 6 h / 100 °C / Inert atmosphere 3: sodium carbonate / 1,4-dioxane / 48 h / 0 - 20 °C / Inert atmosphere
	Multi-step reaction with 3 steps 1: (R)-[Rh(COD)(MaxPHOS)]BF₄; hydrogen / methanol / 24 h / 25 °C / 11251.1 Torr / Inert atmosphere 2: hydrogenchloride / water / 6 h / 100 °C / Inert atmosphere 3: sodium carbonate / 1,4-dioxane / 48 h / 0 - 20 °C / Inert atmosphere

3
[ 1282534-51-3 ]
[ 82911-69-1 ]
[ 281655-61-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium carbonate In 1,4-dioxane at 0 - 20℃; for 48h; Inert atmosphere;

Reference： [1]Location in patent: experimental part Ramon, Rosario; Martin-Gago, Pablo; Verdaguer, Xavier; Macias, Maria J.; Martin-Malpartida, Pau; Fernandez-Carneado, Jimena; Gomez-Caminals, Marc; Ponsati, Berta; Lopez-Ruiz, Pilar; Cortes, Maria Alicia; Colas, Begona; Riera, Antoni [ChemBioChem, 2011, vol. 12, # 4, p. 625 - 632]

4
[ 1025796-31-9 ]
[ 281655-61-6 ]
tri-tert-butyl (5S,12S,16S)-1-(9H-fluoren-9-yl)-3,6,14-trioxo-5-[(quinolin-3-yl)methyl]-2-oxa-4,7,13,15-tetraazaoctadecane-12,16,18-tricarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%	With 4-methyl-morpholine; HATU In N,N-dimethyl-formamide at 18 - 25℃; Inert atmosphere;	tri-tert-butyl (5S,12S,16S)-1-(9H-fluoren-9-yl)-3,6,14-trioxo-5-[(quinolin-3-yl)methyl]-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 (1.33 g, 2.74 mmol) and N-[(9H-fluoren-9-yl)methoxy]carbonyl}-3-quinolin-3-yl-L-alanine (1.20 g, 2.74 mmol; CAS-RN:[281655-61-6]) were solubilised in DMF (21 ml), 4-methylmorpholine (900 µl, 8.2 mmol, CAS-RN: 109-02-4) and HATU (1.25 g, 3.28 mmol) were added and the mixture was stirred under argon overnight at rt. The mixture was diluted with water and extracted with DCM. (1401) The organic phase was washed with brine, dried and evaporated. The residue was by by flash chromatography (SiO2, hexane/EtOAc gradient 0%-100%) and preparative HPLC (C18, acetonitrile/water with 0.1% formic acid) to give 680 mg (100 % purity, 27 % yield) of the target compound. (1402) LC-MS (Method 1): Rt = 1.56 min; MS (ESIpos): m/z = 909 [M+H]+ (1403) (1404) H-NMR (400 MHz, DMSO-d6) d [ppm]: 1.357 (16.00), 2.517 (0.67), 2.522 (0.45), 4.083 (1.34), 7.349 (0.56), 7.368 (0.45), 7.527 (0.45), 7.546 (0.56), 7.821 (0.90), 7.840 (0.78), 8.821 (0.67), 8.826 (0.56).

Reference： [1]Current Patent Assignee: BAYER AG - WO2021/13978, 2021, A1 Location in patent: Page/Page column 201; 202

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[ 281655-61-6 ]

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[ 246159-95-5 ]

(S)-(9H-Fluoren-9-yl)methyl (1-(1H-indol-3-yl)-3-oxopropan-2-yl)carbamate

Similarity: 0.90

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[ 138774-94-4 ]

Fmoc-D-2-Nal-OH

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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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Code	Phrase
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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.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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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:
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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
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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
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Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
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H316	Causes mild skin irritation
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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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. 281655-61-6 ] {[proInfo.proName]}

Quality Control of [ 281655-61-6 ]

Related Doc. of [ 281655-61-6 ]

Product Details of [ 281655-61-6 ]

Calculated chemistry of [ 281655-61-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 281655-61-6 ]

Application In Synthesis of [ 281655-61-6 ]

[ 281655-61-6 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 281655-61-6 ]

Aryls

Amides

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 281655-61-6 ]