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162955-48-8 molecular structure
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tert-butyl N-[(2S)-1,5-dihydroxypentan-2-yl]carbamate

ChemBase ID: 146602
Molecular Formular: C10H21NO4
Molecular Mass: 219.27804
Monoisotopic Mass: 219.14705816
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCCO)CO
Canonical SMILES:
OCCC[C@H](NC(=O)OC(C)(C)C)CO
InChI:
InChI=1S/C10H21NO4/c1-10(2,3)15-9(14)11-8(7-13)5-4-6-12/h8,12-13H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
InChIKey:
UBNNKNSFDFANKW-QMMMGPOBSA-N

Cite this record

CBID:146602 http://www.chembase.cn/molecule-146602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-1,5-dihydroxypentan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-1,5-dihydroxypentan-2-yl]carbamate
Synonyms
(S)-(-)-2-(Boc-amino)-1,5-pentanediol
(S)-(-)-2-(Boc-氨基)-1,5-戊二醇
CAS Number
162955-48-8
MDL Number
MFCD03093945
PubChem SID
162240796
24878172
PubChem CID
2734851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
536644 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.374048  H Acceptors
H Donor LogD (pH = 5.5) 0.12352398 
LogD (pH = 7.4) 0.123523936  Log P 0.12352398 
Molar Refractivity 56.5566 cm3 Polarizability 22.349974 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-62 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -15°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
HO(CH2)3CH[NHCO2C(CH3)3]CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 536644 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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