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5958-08-7 molecular structure
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6-chloro-4-phenylquinazoline-2-carboxylic acid

ChemBase ID: 290186
Molecular Formular: C15H9ClN2O2
Molecular Mass: 284.69716
Monoisotopic Mass: 284.03525522
SMILES and InChIs

SMILES:
O=C(c1nc(c2ccccc2)c2cc(Cl)ccc2n1)O
Canonical SMILES:
Clc1ccc2c(c1)c(nc(n2)C(=O)O)c1ccccc1
InChI:
InChI=1S/C15H9ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-14(17-12)15(19)20/h1-8H,(H,19,20)
InChIKey:
WOBNNOBIWRSTFY-UHFFFAOYSA-N

Cite this record

CBID:290186 http://www.chembase.cn/molecule-290186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-phenylquinazoline-2-carboxylic acid
IUPAC Traditional name
6-chloro-4-phenylquinazoline-2-carboxylic acid
Synonyms
6-Chloro-4-phenylquinazoline-2-carboxylic acid
CAS Number
5958-08-7
PubChem SID
180675717
PubChem CID
21817693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228521 Please log in.
Data Source Data ID
PubChem 21817693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5270867  H Acceptors
H Donor LogD (pH = 5.5) 1.2071092 
LogD (pH = 7.4) 0.72973216  Log P 4.3094497 
Molar Refractivity 75.2866 cm3 Polarizability 31.213667 Å3
Polar Surface Area 63.08 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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