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111080-65-0 molecular structure
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tert-butyl N-(pyridin-4-ylmethyl)carbamate

ChemBase ID: 142630
Molecular Formular: C11H16N2O2
Molecular Mass: 208.25694
Monoisotopic Mass: 208.12117776
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCc1ccncc1
Canonical SMILES:
O=C(OC(C)(C)C)NCc1ccncc1
InChI:
InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey:
KXCFJDZVQLRYSI-UHFFFAOYSA-N

Cite this record

CBID:142630 http://www.chembase.cn/molecule-142630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(pyridin-4-ylmethyl)carbamate
IUPAC Traditional name
tert-butyl N-(pyridin-4-ylmethyl)carbamate
Synonyms
N-Boc-4-aminomethylpyridine
4-(Boc-aminomethyl)pyridine
N-Boc-4-氨甲基吡啶
CAS Number
111080-65-0
MDL Number
MFCD07369734
PubChem SID
24883676
162236856
PubChem CID
1512532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1512532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.286642  H Acceptors
H Donor LogD (pH = 5.5) 1.2637745 
LogD (pH = 7.4) 1.3718185  Log P 1.3734392 
Molar Refractivity 57.2475 cm3 Polarizability 22.379463 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)
Melting Point
78-85°C expand Show data source
80-85 °C(lit.) expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 649767 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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