6-chloro-2-phenylpyrimidine-4-carboxylic acid

• ChemBase ID: 61863
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(nc(cc(n1)C(=O)O)Cl)c1ccccc1
• Canonical SMILES: Clc1nc(nc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O2/c12-9-6-8(11(15)16)13-10(14-9)7-4-2-1-3-5-7/h1-6H,(H,15,16)
• InChIKey: OVZANHVNKPKFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-phenylpyrimidine-4-carboxylic acid
• Synonyms: 6-Chloro-2-phenylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 913952-59-7
• MDL Number: MFCD14585036
• PubChem SID: 162027602
• PubChem CID: 57431698

CALCULATED PROPERTIES

• Acid pKa: 3.4548488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1564878
• LogD (pH = 7.4): -0.22373027
• Log P: 3.2148662
• Molar Refractivity: 70.8837 cm^3
• Polarizability: 23.113333 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%