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

• ChemBase ID: 124933
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12nc(cn1cc(cn2)Br)C(=O)O
• Canonical SMILES: Brc1cnc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C7H4BrN3O2/c8-4-1-9-7-10-5(6(12)13)3-11(7)2-4/h1-3H,(H,12,13)
• InChIKey: ANWPVVPBURUUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219286
• PubChem CID: 45588489

CALCULATED PROPERTIES

• Acid pKa: 3.19776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6937122
• LogD (pH = 7.4): -2.8324323
• Log P: 0.6194808
• Molar Refractivity: 49.2966 cm^3
• Polarizability: 17.896603 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true