2-{10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl}acetic acid

• ChemBase ID: 121313
• Molecular Formular: C14H12FN3O2
• Molecular Mass: 273.2623832
• Monoisotopic Mass: 273.09135486
• SMILES: c12n(nc3c1c(ccc3)F)c(c(c(n2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nc1c2c(F)ccc1
• InChI: InChI=1S/C14H12FN3O2/c1-7-9(6-12(19)20)8(2)18-14(16-7)13-10(15)4-3-5-11(13)17-18/h3-5H,6H2,1-2H3,(H,19,20)
• InChIKey: UVJLLGKZGDCTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl}acetic acid
• IUPAC Traditional name: {10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl}acetic acid
• Synonyms: 2-(10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl)acetic acid

Database IDs

• PubChem SID: 162215666
• PubChem CID: 71308101

CALCULATED PROPERTIES

• Acid pKa: 4.0481043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6756397
• LogD (pH = 7.4): -0.99156547
• Log P: 2.1396813
• Molar Refractivity: 81.117 cm^3
• Polarizability: 27.307196 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true