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Chemistry
Organic Building Blocks
Aryls
4-(Cbz-amino)-2-butanone
Chemistry
Organic Building Blocks
Aryls
Amines Amides Ketones Benzene Compounds

[ CAS No. 95484-17-6 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 95484-17-6
Chemical Structure| 95484-17-6
Chemical Structure| 95484-17-6
Structure of 95484-17-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 95484-17-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 95484-17-6 ]

Product Details of [ 95484-17-6 ]

CAS No. :95484-17-6 MDL No. :MFCD26516661
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QVWVVHRNMKYYBJ-UHFFFAOYSA-N
M.W :221.25 Pubchem ID :11368024
Synonyms :

Calculated chemistry of [ 95484-17-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.12
TPSA : 55.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.27 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 3.16 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0446 mg/ml ; 0.000201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 95484-17-6 ]

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 [ 95484-17-6 ]

* 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 [ 95484-17-6 ]

[ 95484-17-6 ] Synthesis Path-Downstream   1~26

  • 1
  • [ 55-27-6 ]
  • [ 95484-17-6 ]
  • {3-[2-(3,4-Dihydroxy-phenyl)-2-hydroxy-ethylamino]-butyl}-carbamic acid benzyl ester; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With sodium cyanoborohydride In methanol at 50℃;
Reference： [1]Reitz, Allen B.; Sonveaux, Etienne; Rosenkranz, Roberto P.; Verlander, Michael S.; Melmon, Kenneth L.; et al. [Journal of Medicinal Chemistry, 1985, vol. 28, # 5, p. 634 - 642]
  • 2
  • [ 76197-40-5 ]
  • [ 100-51-6 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
In benzene for 17h; Heating; Yield given;
Reference： [1]Reitz, Allen B.; Sonveaux, Etienne; Rosenkranz, Roberto P.; Verlander, Michael S.; Melmon, Kenneth L.; et al. [Journal of Medicinal Chemistry, 1985, vol. 28, # 5, p. 634 - 642]
  • 3
  • [ 621-84-1 ]
  • [ 78-94-4 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
88% In dichloromethane at 20℃; for 14h;
83% With Nafion(R) SAC-13 In acetonitrile at 20℃; for 12h;
76% at 20℃;
60% With dichloro bis(acetonitrile) palladium(II) In dichloromethane at 20℃; for 24h; Inert atmosphere;

Reference： [1]Gaunt, Matthew J.; Spencer, Jonathan B. [Organic Letters, 2001, vol. 3, # 1, p. 25 - 28]
[2]Wabnitz, Tobias C.; Yu, Jin-Quan; Spencer, Jonathan B. [Synlett, 2003, # 7, p. 1070 - 1072]
[3]Srivastava, Neeta; Banik, Bimal K. [Journal of Organic Chemistry, 2003, vol. 68, # 6, p. 2109 - 2114]
[4]Nonaka, Shiori; Sugimoto, Kenji; Ueda, Hirofumi; Tokuyama, Hidetoshi [Advanced Synthesis and Catalysis, 2016, vol. 358, # 3, p. 380 - 385]
  • 4
  • [ 621-84-1 ]
  • [ 78-94-4 ]
  • [ 95484-17-6 ]
  • bis-(3-oxo-butyl)-carbamic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 81% 2: 18% In acetonitrile at 20℃; for 4h;
Reference： [1]Wabnitz, Tobias C; Spencer, Jonathan B [Tetrahedron Letters, 2002, vol. 43, # 21, p. 3891 - 3894]
  • 5
  • [ 867-13-0 ]
  • [ 95484-17-6 ]
  • [ 612065-56-2 ]
YieldReaction ConditionsOperation in experiment
78% Stage #1: diethoxyphosphoryl-acetic acid ethyl ester With sodium hydride In tetrahydrofuran at 0℃; for 0.5h; Stage #2: 4-N-(benzyloxycarbonyl)-butan-2-one In tetrahydrofuran at 20℃;
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 6
  • [ 7396-44-3 ]
  • [ 95484-17-6 ]
  • [ 612065-80-2 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 7479 - 7484
  • 7
  • [ 612065-83-5 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
85% With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -60℃;
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 8
  • [ 65564-05-8 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 77 percent / tetrahydrofuran / -78 °C 2: 85 percent / (COCl)2; DMSO / CH2Cl2 / -60 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 9
  • [ 34637-22-4 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / (COCl)2; DMSO / CH2Cl2 / -60 °C 2: 77 percent / tetrahydrofuran / -78 °C 3: 85 percent / (COCl)2; DMSO / CH2Cl2 / -60 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 10
  • [ 501-53-1 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 92 percent / Na2CO3 / H2O 2: 83 percent / (COCl)2; DMSO / CH2Cl2 / -60 °C 3: 77 percent / tetrahydrofuran / -78 °C 4: 85 percent / (COCl)2; DMSO / CH2Cl2 / -60 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 11
  • [ 95484-17-6 ]
  • 2-hydroxy-(6-methyl-2-oxo-[1,3]oxazinan-6-yl)acetic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 71 percent / m-CPBA / CH2Cl2 / 24 h / Heating 3.1: 80 percent / BF3*Et2O / CH2Cl2 / 2 h / -78 °C 4.1: 100 percent / hydrogen / Pd-C / ethanol / 12 h / 760 Torr
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 12
  • [ 95484-17-6 ]
  • (1R,6R)-6-Methyl-2-oxo-7-oxa-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 94 percent / AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C 3.1: 83 percent / Et3N / CH2Cl2 4.1: 90 percent / K2CO3 / ethanol 5.1: NaH / dimethylformamide
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 13
  • [ 95484-17-6 ]
  • (2R,3R)-3-(2-Benzyloxycarbonylamino-ethyl)-3-methyl-oxirane-2-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 94 percent / AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C 3.1: 83 percent / Et3N / CH2Cl2 4.1: 90 percent / K2CO3 / ethanol
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 14
  • [ 95484-17-6 ]
  • 3-(2-benzyloxycarbonylaminoethyl)-3-methyloxirane-2-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 71 percent / m-CPBA / CH2Cl2 / 24 h / Heating
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 15
  • [ 95484-17-6 ]
  • (S)-Benzyloxy-((S)-6-methyl-2-oxo-[1,3]oxazinan-6-yl)-acetic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 71 percent / m-CPBA / CH2Cl2 / 24 h / Heating 3.1: 80 percent / BF3*Et2O / CH2Cl2 / 2 h / -78 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 16
  • [ 95484-17-6 ]
  • [ 612065-57-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 94 percent / AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 17
  • [ 95484-17-6 ]
  • (6-methyl-2-oxo-[1,3]oxazinan-6-yl)(toluene-4-sulfonyloxy)acetic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 71 percent / m-CPBA / CH2Cl2 / 24 h / Heating 3.1: 80 percent / BF3*Et2O / CH2Cl2 / 2 h / -78 °C 4.1: 100 percent / hydrogen / Pd-C / ethanol / 12 h / 760 Torr 5.1: 92 percent / pyridine / 20 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 18
  • [ 95484-17-6 ]
  • (2R,3R)-3-(2-Benzyloxycarbonylamino-ethyl)-3-methyl-oxirane-2-carboxylic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: NaH / dimethylformamide / 0 °C 1.2: 80 percent / dimethylformamide / 20 °C 2.1: AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C 3.1: Et3N / CH2Cl2 4.1: DBU
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 19
  • [ 95484-17-6 ]
  • [ 612065-81-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: NaH / dimethylformamide / 0 °C 1.2: 80 percent / dimethylformamide / 20 °C 2.1: AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 20
  • [ 95484-17-6 ]
  • (2R,3S)-5-Benzyloxycarbonylamino-2,3-dihydroxy-3-methyl-pentanoic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: NaH / dimethylformamide / 0 °C 1.2: 80 percent / dimethylformamide / 20 °C 2.1: AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 21
  • [ 95484-17-6 ]
  • [ 612065-82-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 1.2: 78 percent / tetrahydrofuran / 20 °C 2.1: 94 percent / AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C 3.1: 83 percent / Et3N / CH2Cl2
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 22
  • [ 95484-17-6 ]
  • (2S,3R)-5-Benzyloxycarbonylamino-3-hydroxy-3-methyl-2-(toluene-4-sulfonyloxy)-pentanoic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: NaH / dimethylformamide / 0 °C 1.2: 80 percent / dimethylformamide / 20 °C 2.1: AD-mix-β; CH3SO2NH2 / 2-methyl-propan-2-ol; H2O / 0 °C 3.1: Et3N / CH2Cl2
Reference： [1]Shen, Jun-Wei; Qin, Dong-Guang; Zhang, Hong-Wang; Yao, Zhu-Jun [Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7479 - 7484]
  • 23
  • benzyl (3-(methoxy(methyl)amino)-3-oxopropyl)carbamate [ No CAS ]
  • [ 75-16-1 ]
  • [ 95484-17-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; diethyl ether at 0℃;
Reference： [1]Henry, Christophe; Haupt, Andreas; Turner, Sean C. [Journal of Organic Chemistry, 2009, vol. 74, # 5, p. 1932 - 1938]
  • 24
  • [ 14150-94-8 ]
  • [ 95484-17-6 ]
  • [ 1119103-51-3 ]
  • [ 1119103-57-9 ]
Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1932 - 1938
  • 25
  • [ 95484-17-6 ]
  • [ 149-73-5 ]
  • benzyl 3,3-dimethoxybutylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With toluene-4-sulfonic acid In methanol at 45℃; for 3.5h; Inert atmosphere;
Reference： [1]Nonaka, Shiori; Sugimoto, Kenji; Ueda, Hirofumi; Tokuyama, Hidetoshi [Advanced Synthesis and Catalysis, 2016, vol. 358, # 3, p. 380 - 385]
  • 26
  • [ 22065-57-2 ]
  • [ 95484-17-6 ]
  • 1-benzyl 2-ethyl cis-3-hydroxy-3-methyl-2-phenylpyrrolidine-1,2-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)] In dichloromethane for 1.5h; Reflux; Inert atmosphere; diastereoselective reaction;
Reference： [1]Nicolle, Simon M.; Lewis, William; Hayes, Christopher J.; Moody, Christopher J. [Angewandte Chemie - International Edition, 2016, vol. 55, # 11, p. 3749 - 3753][Angew. Chem., 2016, vol. 128, # 11, p. 3813 - 3817,5]

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Chemical Structure| 320590-29-2

[ 320590-29-2 ]

Benzyl (3-oxocyclohexyl)carbamate

Similarity: 0.92

Chemical Structure| 130369-36-7

[ 130369-36-7 ]

Benzyl (3-oxocyclobutyl)carbamate

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Chemical Structure| 116437-36-6

[ 116437-36-6 ]

Benzyl (5-oxononyl)carbamate

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Chemical Structure| 130369-36-7

[ 130369-36-7 ]

Benzyl (3-oxocyclobutyl)carbamate

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Amines

Chemical Structure| 116437-36-6

[ 116437-36-6 ]

Benzyl (5-oxononyl)carbamate

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Chemical Structure| 65564-05-8

[ 65564-05-8 ]

Benzyl 3-oxopropylcarbamate

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Chemical Structure| 130369-36-7

[ 130369-36-7 ]

Benzyl (3-oxocyclobutyl)carbamate

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Chemical Structure| 116437-36-6

[ 116437-36-6 ]

Benzyl (5-oxononyl)carbamate

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Chemical Structure| 65564-05-8

[ 65564-05-8 ]

Benzyl 3-oxopropylcarbamate

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