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119768-44-4 molecular structure
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tert-butyl N-[(2R)-2-hydroxypropyl]carbamate

ChemBase ID: 296433
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-/m1/s1
InChIKey:
YNJCFDAODGKHAV-ZCFIWIBFSA-N

Cite this record

CBID:296433 http://www.chembase.cn/molecule-296433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2R)-2-hydroxypropyl]carbamate
IUPAC Traditional name
tert-butyl N-[(2R)-2-hydroxypropyl]carbamate
Synonyms
N-Boc-(R)-isopropanolamine
tert-Butyl (R)-2-hydroxy-1-propylcarbamate
(R)-1-(Boc-amino)-2-propanol
(R)-1-(Boc-氨基)-2-丙醇
CAS Number
119768-44-4
MDL Number
MFCD04974338
PubChem SID
180681964
PubChem CID
12094522

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 12094522 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4460 expand Show data source
Optical Rotation
-24 (c=1 in chloroform) expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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