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878691-37-3 molecular structure
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2-(4-chlorophenyl)pyrimidine-5-carboxylic acid

ChemBase ID: 31016
Molecular Formular: C11H7ClN2O2
Molecular Mass: 234.63848
Monoisotopic Mass: 234.01960515
SMILES and InChIs

SMILES:
c1(ncc(C(=O)O)cn1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)c1ncc(cn1)C(=O)O
InChI:
InChI=1S/C11H7ClN2O2/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16/h1-6H,(H,15,16)
InChIKey:
CYZDFCOGTAHKJY-UHFFFAOYSA-N

Cite this record

CBID:31016 http://www.chembase.cn/molecule-31016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)pyrimidine-5-carboxylic acid
IUPAC Traditional name
2-(4-chlorophenyl)pyrimidine-5-carboxylic acid
Synonyms
2-(4-Chloro-phenyl)-pyrimidine-5-carboxylic acid
2-(4-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID
CAS Number
878691-37-3
MDL Number
MFCD07394097
PubChem SID
160994323
PubChem CID
6490695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6490695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8356745  H Acceptors
H Donor LogD (pH = 5.5) 0.865491 
LogD (pH = 7.4) -0.7423508  Log P 2.5343533 
Molar Refractivity 70.1944 cm3 Polarizability 23.040108 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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