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102297-41-6 molecular structure
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tert-butyl N-(pyridin-3-ylmethyl)carbamate

ChemBase ID: 141921
Molecular Formular: C11H16N2O2
Molecular Mass: 208.25694
Monoisotopic Mass: 208.12117776
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCc1cccnc1
Canonical SMILES:
O=C(OC(C)(C)C)NCc1cccnc1
InChI:
InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey:
PHQXGCNECRISKB-UHFFFAOYSA-N

Cite this record

CBID:141921 http://www.chembase.cn/molecule-141921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(pyridin-3-ylmethyl)carbamate
IUPAC Traditional name
tert-butyl N-(pyridin-3-ylmethyl)carbamate
Synonyms
N-Boc-3-aminomethylpyridine
3-(Boc-aminomethyl)pyridine
3-[(N-(叔丁氧羰基)氨基)甲基]吡啶
N-Boc-3-氨甲基吡啶
CAS Number
102297-41-6
MDL Number
MFCD06411296
PubChem SID
24882626
162236154
PubChem CID
13948280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13948280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.254176  H Acceptors
H Donor LogD (pH = 5.5) 1.3009793 
LogD (pH = 7.4) 1.3724266  Log P 1.3734392 
Molar Refractivity 57.2475 cm3 Polarizability 22.379715 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
130 °C/0.5 mmHg(lit.) expand Show data source
130°C expand Show data source
Flash Point
22°C(72°F) expand Show data source
Density
1.041 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5080 expand Show data source
n20/D 1.5080(lit.) expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
10-22-43 expand Show data source
Safety Statements
23-24-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H224 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 634441 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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