2-[6-methoxy-5-(propan-2-yloxy)-2H-indazol-3-yl]acetic acid

• ChemBase ID: 274672
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c12c(n[nH]c1CC(=O)O)cc(c(c2)OC(C)C)OC
• Canonical SMILES: COc1cc2n[nH]c(c2cc1OC(C)C)CC(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-7(2)19-12-4-8-9(5-11(12)18-3)14-15-10(8)6-13(16)17/h4-5,7H,6H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: ZPHALGWJRQWPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methoxy-5-(propan-2-yloxy)-2H-indazol-3-yl]acetic acid
• IUPAC Traditional name: (5-isopropoxy-6-methoxy-2H-indazol-3-yl)acetic acid
• Synonyms: 2-[6-methoxy-5-(propan-2-yloxy)-2H-indazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD18838944
• PubChem SID: 164330582
• PubChem CID: 54593318

CALCULATED PROPERTIES

• Acid pKa: 3.943854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10199563
• LogD (pH = 7.4): -1.5235287
• Log P: 1.6685468
• Molar Refractivity: 69.1025 cm^3
• Polarizability: 27.567472 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%