3-(pyrimidin-4-yl)benzoic acid

• ChemBase ID: 65014
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1nccc(n1)c1cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccncn1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(6-9)10-4-5-12-7-13-10/h1-7H,(H,14,15)
• InChIKey: PANQWANKNFOHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 3-(pyrimidin-4-yl)benzoic acid
• Synonyms: 3-(Pyrimidin-4-yl)benzoic acid

Database IDs

• CAS Number: 168619-01-0
• MDL Number: MFCD12402813
• PubChem SID: 162030753
• PubChem CID: 22317652

CALCULATED PROPERTIES

• Acid pKa: 3.9612377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1886209
• LogD (pH = 7.4): -1.4432904
• Log P: 1.6520317
• Molar Refractivity: 54.7427 cm^3
• Polarizability: 21.80968 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%