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142121-48-0 molecular structure
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tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate

ChemBase ID: 149460
Molecular Formular: C11H23NO3
Molecular Mass: 217.30522
Monoisotopic Mass: 217.1677936
SMILES and InChIs

SMILES:
CC(C)C[C@H](CO)NC(=O)OC(C)(C)C
Canonical SMILES:
OC[C@H](NC(=O)OC(C)(C)C)CC(C)C
InChI:
InChI=1S/C11H23NO3/c1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1
InChIKey:
LQTMEOSBXTVYRM-SECBINFHSA-N

Cite this record

CBID:149460 http://www.chembase.cn/molecule-149460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
Synonyms
Boc-D-Leucinol
(R)-N-(tert-Butoxycarbonyl)leucinol
Boc-D-亮氨醇
(R)-N-(叔丁氧基羰基)亮氨醇
CAS Number
142121-48-0
MDL Number
MFCD00235931
PubChem SID
162243625
24879289
PubChem CID
16211316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
552801 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.568467 
H Acceptors H Donor
LogD (pH = 5.5) 1.8472217  LogD (pH = 7.4) 1.8472216 
Log P 1.8472217  Molar Refractivity 59.1765 cm3
Polarizability 23.525078 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
213 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
0.983 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.449(lit.) expand Show data source
Optical Rotation
[α]20/D +26°, c = 2 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H23NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 552801 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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