2-(6-methoxy-5-propoxy-1H-indazol-3-yl)acetic acid

• ChemBase ID: 274670
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: n1c(c2c([nH]1)cc(c(c2)OCCC)OC)CC(=O)O
• Canonical SMILES: CCCOc1cc2c(n[nH]c2cc1OC)CC(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-3-4-19-12-5-8-9(6-11(12)18-2)14-15-10(8)7-13(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: PBNCWGISNZCYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-5-propoxy-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-5-propoxy-1H-indazol-3-yl)acetic acid
• Synonyms: 2-(6-methoxy-5-propoxy-1H-indazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD18838942
• PubChem SID: 164330580
• PubChem CID: 54593316

CALCULATED PROPERTIES

• Acid pKa: 3.694106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.077542245
• LogD (pH = 7.4): -1.4246974
• Log P: 1.8838941
• Molar Refractivity: 69.2077 cm^3
• Polarizability: 27.560858 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%