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343349-20-2 molecular structure
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4-chloro-2-phenylpyrimidine-5-carboxylic acid

ChemBase ID: 287865
Molecular Formular: C11H7ClN2O2
Molecular Mass: 234.63848
Monoisotopic Mass: 234.01960515
SMILES and InChIs

SMILES:
O=C(c1cnc(c2ccccc2)nc1Cl)O
Canonical SMILES:
OC(=O)c1cnc(nc1Cl)c1ccccc1
InChI:
InChI=1S/C11H7ClN2O2/c12-9-8(11(15)16)6-13-10(14-9)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKey:
QZZQDABCMAQWAS-UHFFFAOYSA-N

Cite this record

CBID:287865 http://www.chembase.cn/molecule-287865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-phenylpyrimidine-5-carboxylic acid
IUPAC Traditional name
4-chloro-2-phenylpyrimidine-5-carboxylic acid
Synonyms
4-Chloro-2-phenylpyrimidine-5-carboxylic acid
CAS Number
343349-20-2
MDL Number
MFCD00835025
PubChem SID
180673396
PubChem CID
824688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD162541 Please log in.
Data Source Data ID
PubChem 824688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7274525  H Acceptors
H Donor LogD (pH = 5.5) 1.0536069 
LogD (pH = 7.4) -0.50155103  Log P 2.827753 
Molar Refractivity 71.2557 cm3 Polarizability 23.125242 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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