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106946-74-1 molecular structure
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tert-butyl N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamate

ChemBase ID: 139706
Molecular Formular: C11H23NO3
Molecular Mass: 217.30522
Monoisotopic Mass: 217.1677936
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](CO)NC(=O)OC(C)(C)C
Canonical SMILES:
OC[C@H]([C@H](CC)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H23NO3/c1-6-8(2)9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t8-,9+/m0/s1
InChIKey:
BPLDQMXXYMKQPW-DTWKUNHWSA-N

Cite this record

CBID:139706 http://www.chembase.cn/molecule-139706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamate
Synonyms
N-Boc-(2S,3S)-(-)-2-amino-3-methyl-1-pentanol
N-Boc-(2S,3S)-(-)-2-氨基-3-甲基-1-戊醇
CAS Number
106946-74-1
MDL Number
MFCD00235929
PubChem SID
162233954
24884465
PubChem CID
14237729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
660205 external link Add to cart Please log in.
Data Source Data ID
PubChem 14237729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.530839  H Acceptors
H Donor LogD (pH = 5.5) 1.9251754 
LogD (pH = 7.4) 1.9251754  Log P 1.9251754 
Molar Refractivity 59.0995 cm3 Polarizability 23.525078 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)
Boiling Point
121-126 °C/0.6 mmHg expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Refractive Index
n20/D 1.455 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C11H23NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660205 external link
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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