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304873-96-9 molecular structure
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tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate

ChemBase ID: 180355
Molecular Formular: C11H15BrN2O2
Molecular Mass: 287.153
Monoisotopic Mass: 286.03168973
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(cn1)CBr)OC(C)(C)C
Canonical SMILES:
BrCc1ccc(nc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-9-5-4-8(6-12)7-13-9/h4-5,7H,6H2,1-3H3,(H,13,14,15)
InChIKey:
JKBGHFXEMZZLFY-UHFFFAOYSA-N

Cite this record

CBID:180355 http://www.chembase.cn/molecule-180355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate
Synonyms
(5-Bromomethyl-pyridine-2-YL)Carbamic Acid Tert-Butyl Ester
tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate
CAS Number
304873-96-9
MDL Number
MFCD09817620
PubChem SID
164236265
PubChem CID
23030321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23030321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.905126  H Acceptors
H Donor LogD (pH = 5.5) 3.030703 
LogD (pH = 7.4) 3.03369  Log P 3.0337293 
Molar Refractivity 67.3572 cm3 Polarizability 25.140863 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.808 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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