2-(5-methoxy-1H-indazol-3-yl)acetic acid

• ChemBase ID: 813217
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C(C(=O)O)c1n[nH]c2ccc(cc12)OC
• Canonical SMILES: COc1cc2c(CC(=O)O)n[nH]c2cc1
• InChI: InChI=1S/C10H10N2O3/c1-15-6-2-3-8-7(4-6)9(12-11-8)5-10(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: ALDYNZAFBDWYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5-methoxy-1H-indazol-3-yl)acetic acid
• Synonyms: (5-METHOXY-1H-INDAZOL-3-YL)ACETIC ACID

Database IDs

• CAS Number: 10226-37-6

CALCULATED PROPERTIES

• Acid pKa: 3.8710196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47251934
• LogD (pH = 7.4): -2.0666566
• Log P: 1.162235
• Molar Refractivity: 53.4719 cm^3
• Polarizability: 21.353544 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%