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107202-39-1 molecular structure
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tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate

ChemBase ID: 141935
Molecular Formular: C13H25NO3
Molecular Mass: 243.3425
Monoisotopic Mass: 243.18344367
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1
Canonical SMILES:
OC[C@H](C1CCCCC1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKey:
YNBRORWNNGUYQA-LLVKDONJSA-N

Cite this record

CBID:141935 http://www.chembase.cn/molecule-141935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate
Synonyms
(S)-2-(tert-Butoxycarbonylamino)-2-cyclohexylethanol
N-Boc-L-cyclohexylglycinol
N-Boc-L-环己基甘氨酸
N-Boc-L-环己基甘氨醇
CAS Number
107202-39-1
MDL Number
MFCD04112591
PubChem SID
24882863
162236167
PubChem CID
16217740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.483662  H Acceptors
H Donor LogD (pH = 5.5) 2.350587 
LogD (pH = 7.4) 2.350587  Log P 2.350587 
Molar Refractivity 66.4993 cm3 Polarizability 26.476643 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
83-87 °C(lit.) expand Show data source
83-87°C expand Show data source
Optical Rotation
[α]20/D -13°, c = 1% in chloroform expand Show data source
-12 (c=2 in CHCl3) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H25NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637548 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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