2-(4-chlorophenyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 31016
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(ncc(C(=O)O)cn1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O2/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16/h1-6H,(H,15,16)
• InChIKey: CYZDFCOGTAHKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(4-Chloro-phenyl)-pyrimidine-5-carboxylic acid; 2-(4-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 878691-37-3
• MDL Number: MFCD07394097
• PubChem SID: 160994323
• PubChem CID: 6490695

CALCULATED PROPERTIES

• Acid pKa: 3.8356745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.865491
• LogD (pH = 7.4): -0.7423508
• Log P: 2.5343533
• Molar Refractivity: 70.1944 cm^3
• Polarizability: 23.040108 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: 98%