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1187385-97-2 molecular structure
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benzyl N-(2,6-dichloro-5-fluoropyridin-3-yl)carbamate

ChemBase ID: 290638
Molecular Formular: C13H9Cl2FN2O2
Molecular Mass: 315.1271632
Monoisotopic Mass: 314.00251112
SMILES and InChIs

SMILES:
O=C(OCc1ccccc1)Nc1cc(F)c(Cl)nc1Cl
Canonical SMILES:
O=C(Nc1cc(F)c(nc1Cl)Cl)OCc1ccccc1
InChI:
InChI=1S/C13H9Cl2FN2O2/c14-11-9(16)6-10(12(15)18-11)17-13(19)20-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,17,19)
InChIKey:
NQAJQDXUZGAAIC-UHFFFAOYSA-N

Cite this record

CBID:290638 http://www.chembase.cn/molecule-290638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-(2,6-dichloro-5-fluoropyridin-3-yl)carbamate
IUPAC Traditional name
benzyl N-(2,6-dichloro-5-fluoropyridin-3-yl)carbamate
Synonyms
Benzyl (2,6-dichloro-5-fluoropyridin-3-yl)carbamate
CAS Number
1187385-97-2
PubChem SID
180676169
PubChem CID
46739595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229908 Please log in.
Data Source Data ID
PubChem 46739595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.784241  H Acceptors
H Donor LogD (pH = 5.5) 4.1281934 
LogD (pH = 7.4) 4.1281767  Log P 4.128194 
Molar Refractivity 76.9489 cm3 Polarizability 28.320158 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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