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167938-56-9 molecular structure
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tert-butyl N-[(2S)-2-hydroxypropyl]carbamate

ChemBase ID: 298256
Molecular Formular: C8H17NO3
Molecular Mass: 175.22548
Monoisotopic Mass: 175.12084341
SMILES and InChIs

SMILES:
C[C@@H](CNC(=O)OC(C)(C)C)O
Canonical SMILES:
C[C@@H](CNC(=O)OC(C)(C)C)O
InChI:
InChI=1S/C8H17NO3/c1-6(10)5-9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1
InChIKey:
YNJCFDAODGKHAV-LURJTMIESA-N

Cite this record

CBID:298256 http://www.chembase.cn/molecule-298256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-2-hydroxypropyl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-2-hydroxypropyl]carbamate
Synonyms
(S)-tert-butyl (2-hydroxypropyl)carbamate
(S)-1-(Boc-amino)-2-propanol
(S)-1-(Boc-氨基)-2-丙醇
CAS Number
167938-56-9
MDL Number
MFCD04974340
PubChem SID
180683787
PubChem CID
11789722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52826 external link Add to cart Please log in.
Data Source Data ID
PubChem 11789722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.68116  H Acceptors
H Donor LogD (pH = 5.5) 0.5931115 
LogD (pH = 7.4) 0.5931115  Log P 0.5931115 
Molar Refractivity 45.5029 cm3 Polarizability 18.026667 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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