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216060-23-0 molecular structure
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4-(pyrazin-2-yl)benzoic acid

ChemBase ID: 78852
Molecular Formular: C11H8N2O2
Molecular Mass: 200.19342
Monoisotopic Mass: 200.05857751
SMILES and InChIs

SMILES:
n1cc(ncc1)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1nccnc1
InChI:
InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-7H,(H,14,15)
InChIKey:
DCCMRHMNLNXEDE-UHFFFAOYSA-N

Cite this record

CBID:78852 http://www.chembase.cn/molecule-78852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyrazin-2-yl)benzoic acid
IUPAC Traditional name
4-(pyrazin-2-yl)benzoic acid
Synonyms
4-Pyrazin-2-ylbenzoic acid
4-(pyrazin-2-yl)benzoic acid
CAS Number
216060-23-0
MDL Number
MFCD08669901
PubChem SID
162043615
PubChem CID
11458301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11458301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8970046  H Acceptors
H Donor LogD (pH = 5.5) -0.38024738 
LogD (pH = 7.4) -1.9866937  Log P 1.2285596 
Molar Refractivity 53.7646 cm3 Polarizability 21.809458 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.623 expand Show data source
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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