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

• ChemBase ID: 274671
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: n1c(c2c([nH]1)cc(c(c2)OCCCC)OC)CC(=O)O
• Canonical SMILES: CCCCOc1cc2c(n[nH]c2cc1OC)CC(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-3-4-5-20-13-6-9-10(7-12(13)19-2)15-16-11(9)8-14(17)18/h6-7H,3-5,8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: VVGZBZWGAAPKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838943
• PubChem SID: 164330581
• PubChem CID: 54593317

CALCULATED PROPERTIES

• Acid pKa: 3.6941032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5221081
• LogD (pH = 7.4): -0.98012996
• Log P: 2.3284628
• Molar Refractivity: 73.8087 cm^3
• Polarizability: 29.397648 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%