2-{imidazo[1,2-a]pyrimidin-2-yl}butanoic acid hydrochloride

• ChemBase ID: 55458
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c12n(cccn1)cc(n2)C(CC)C(=O)O.Cl
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)C(=O)O.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c1-2-7(9(14)15)8-6-13-5-3-4-11-10(13)12-8;/h3-7H,2H2,1H3,(H,14,15);1H
• InChIKey: WNZHUMCMFNYBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[1,2-a]pyrimidin-2-yl}butanoic acid hydrochloride
• IUPAC Traditional name: 2-{imidazo[1,2-a]pyrimidin-2-yl}butanoic acid hydrochloride
• Synonyms: 2-Imidazo[1,2-a]pyrimidin-2-ylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11983376
• PubChem SID: 162060221
• PubChem CID: 53444456

CALCULATED PROPERTIES

• Acid pKa: 4.026624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80763483
• LogD (pH = 7.4): -2.4038951
• Log P: 0.43226743
• Molar Refractivity: 54.9007 cm^3
• Polarizability: 20.324516 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false