3-(pyrimidin-5-yl)benzoic acid

• ChemBase ID: 66418
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 852180-74-6
• MDL Number: MFCD05864810
• PubChem SID: 162032156
• PubChem CID: 4187250

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.17014149
• LogD (pH = 7.4): -1.8135215
• Log P: 1.3545437
• Molar Refractivity: 55.1147 cm^3
• Polarizability: 21.810942 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.985006
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%