6-chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 309690
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c12nc(cn1cc(cn2)Cl)C(=O)O
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C7H4ClN3O2/c8-4-1-9-7-10-5(6(12)13)3-11(7)2-4/h1-3H,(H,12,13)
• InChIKey: ITGJWSSYZSIQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 6-chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid
• Synonyms: 6-chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 1020038-60-1
• MDL Number: MFCD09995008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8580445
• LogD (pH = 7.4): -2.997069
• Log P: 0.4547728
• Molar Refractivity: 46.4786 cm^3
• Polarizability: 16.825705 Å^3
• Polar Surface Area: 67.49 Å^2