3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoic acid

• ChemBase ID: 252513
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12n(nc3c1cccc3)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc1c2cccc1
• InChI: InChI=1S/C15H15N3O2/c1-9-11(7-8-14(19)20)10(2)18-15(16-9)12-5-3-4-6-13(12)17-18/h3-6H,7-8H2,1-2H3,(H,19,20)
• InChIKey: MSBHZPKNCYTONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoic acid
• IUPAC Traditional name: 3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoic acid
• Synonyms: 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD08444365
• PubChem SID: 164308423
• PubChem CID: 16227259

CALCULATED PROPERTIES

• Acid pKa: 4.210801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1324798
• LogD (pH = 7.4): -0.58494335
• Log P: 2.441548
• Molar Refractivity: 85.5016 cm^3
• Polarizability: 29.4571 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%