3-(pyrimidin-2-yl)benzoic acid

• ChemBase ID: 66420
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: C(=O)(c1cc(ccc1)c1ncccn1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ncccn1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,(H,14,15)
• InChIKey: KLTNGIZIUGYITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(pyrimidin-2-yl)benzoic acid
• Synonyms: 3-pyrimidin-2-ylbenzoic acid; 2-(3-Carboxyphenyl)pyrimidine; 3-(Pyrimidin-2-yl)benzoic acid 95%; 3-Pyrimidin-2-yl-benzoic acid

Database IDs

• CAS Number: 579476-26-9
• MDL Number: MFCD05864812
• PubChem SID: 162032158
• PubChem CID: 22317373

CALCULATED PROPERTIES

• Acid pKa: 3.9168887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3772955
• LogD (pH = 7.4): -1.2642326
• Log P: 1.9701653
• Molar Refractivity: 65.3896 cm^3
• Polarizability: 21.136946 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%