3-{7-methylimidazo[1,2-a]pyrimidin-2-yl}propanoic acid

• ChemBase ID: 59194
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(ccn2c(n1)nc(c2)CCC(=O)O)C
• Canonical SMILES: Cc1ccn2c(n1)nc(c2)CCC(=O)O
• InChI: InChI=1S/C10H11N3O2/c1-7-4-5-13-6-8(2-3-9(14)15)12-10(13)11-7/h4-6H,2-3H2,1H3,(H,14,15)
• InChIKey: UCNAZGDAZBMRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-methylimidazo[1,2-a]pyrimidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{7-methylimidazo[1,2-a]pyrimidin-2-yl}propanoic acid
• Synonyms: 3-(7-Methylimidazo[1,2-a]pyrimidin-2-yl)-propanoic acid

Database IDs

• MDL Number: MFCD18064574
• PubChem SID: 162063957
• PubChem CID: 51342179

CALCULATED PROPERTIES

• Acid pKa: 4.232603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5608455
• LogD (pH = 7.4): -3.2266347
• Log P: -0.507509
• Molar Refractivity: 54.8659 cm^3
• Polarizability: 20.251816 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