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1196157-44-4 molecular structure
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tert-butyl N-[6-(chloromethyl)pyridin-3-yl]carbamate

ChemBase ID: 814223
Molecular Formular: C11H15ClN2O2
Molecular Mass: 242.702
Monoisotopic Mass: 242.08220541
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1cnc(cc1)CCl
Canonical SMILES:
ClCc1ccc(cn1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-5-4-8(6-12)13-7-9/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKey:
IVBUYIHNUQKKNF-UHFFFAOYSA-N

Cite this record

CBID:814223 http://www.chembase.cn/molecule-814223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[6-(chloromethyl)pyridin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[6-(chloromethyl)pyridin-3-yl]carbamate
Synonyms
tert-butyl 6-(chloromethyl)pyridin-3-ylcarbamate
CAS Number
1196157-44-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36373 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36373 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.318908  H Acceptors
H Donor LogD (pH = 5.5) 2.332726 
LogD (pH = 7.4) 2.3352118  Log P 2.3352485 
Molar Refractivity 63.538 cm3 Polarizability 24.226452 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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