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216959-91-0 molecular structure
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4-(pyrimidin-5-yl)benzoic acid

ChemBase ID: 66419
Molecular Formular: C11H8N2O2
Molecular Mass: 200.19342
Monoisotopic Mass: 200.05857751
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)c1cncnc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1cncnc1
InChI:
InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChIKey:
CCBKADQVSXLSDN-UHFFFAOYSA-N

Cite this record

CBID:66419 http://www.chembase.cn/molecule-66419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyrimidin-5-yl)benzoic acid
IUPAC Traditional name
4-(pyrimidin-5-yl)benzoic acid
Synonyms
4-pyrimidin-5-ylbenzoic acid
4-(Pyrimidin-5-yl)benzoic acid
4-Pyrimidin-5-yl-benzoic acid
CAS Number
216959-91-0
MDL Number
MFCD05864811
PubChem SID
162032157
PubChem CID
4187247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4187247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9891844  H Acceptors
H Donor LogD (pH = 5.5) -0.1661667 
LogD (pH = 7.4) -1.8111795  Log P 1.3545437 
Molar Refractivity 55.1147 cm3 Polarizability 21.81173 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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