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852180-74-6 molecular structure
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3-(pyrimidin-5-yl)benzoic acid

ChemBase ID: 66418
Molecular Formular: C11H8N2O2
Molecular Mass: 200.19342
Monoisotopic Mass: 200.05857751
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)c1cncnc1)O
Canonical SMILES:
OC(=O)c1cccc(c1)c1cncnc1
InChI:
InChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChIKey:
URQRFVRGUHUTMI-UHFFFAOYSA-N

Cite this record

CBID:66418 http://www.chembase.cn/molecule-66418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyrimidin-5-yl)benzoic acid
IUPAC Traditional name
3-(pyrimidin-5-yl)benzoic acid
Synonyms
3-pyrimidin-5-ylbenzoic acid
3-Pyrimidin-5-yl-benzoic acid
CAS Number
852180-74-6
MDL Number
MFCD05864810
PubChem SID
162032156
PubChem CID
4187250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4187250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -0.17014149  LogD (pH = 7.4) -1.8135215 
Log P 1.3545437  Molar Refractivity 55.1147 cm3
Polarizability 21.810942 Å3 Polar Surface Area 63.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.985006  H Acceptors
H Donor

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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