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66674-16-6 molecular structure
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benzyl N-[(2S)-1-hydroxypropan-2-yl]carbamate

ChemBase ID: 144746
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
C[C@@H](CO)NC(=O)OCc1ccccc1
Canonical SMILES:
OC[C@@H](NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C11H15NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,12,14)/t9-/m0/s1
InChIKey:
AFPHMHSLDRPUSM-VIFPVBQESA-N

Cite this record

CBID:144746 http://www.chembase.cn/molecule-144746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
IUPAC Traditional name
benzyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
Synonyms
(S)-(2-Hydroxy-1-methylethyl)carbamic acid benzyl ester
N-Z-L-Alaninol
Z-Ala-ol
N-Benzyloxycarbonyl-L-alaninol
(S)-Benzyl (1-hydroxypropan-2-yl)carbamate
(S)-(2-羟基-1-甲基乙基)氨基甲酸苄酯
N-苄氧基羰基-L-丙氨醇
CAS Number
66674-16-6
MDL Number
MFCD00672530
PubChem SID
24878671
162238958
PubChem CID
10262499

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.314873  H Acceptors
H Donor LogD (pH = 5.5) 1.263625 
LogD (pH = 7.4) 1.2636249  Log P 1.263625 
Molar Refractivity 56.3099 cm3 Polarizability 22.061943 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-84 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -8.0, c = 2% in ethanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2O2CNHCH(CH3)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543217 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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