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

• ChemBase ID: 274669
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: n1c(c2c([nH]1)cc(c(c2)OCC)OC)CC(=O)O
• Canonical SMILES: CCOc1cc2c(n[nH]c2cc1OC)CC(=O)O
• InChI: InChI=1S/C12H14N2O4/c1-3-18-11-4-7-8(5-10(11)17-2)13-14-9(7)6-12(15)16/h4-5H,3,6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: JCWAOBLXPCCSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838941
• PubChem SID: 164330579
• PubChem CID: 54593315

CALCULATED PROPERTIES

• Acid pKa: 3.7841847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35764864
• LogD (pH = 7.4): -1.90891
• Log P: 1.3613718
• Molar Refractivity: 64.6837 cm^3
• Polarizability: 25.725319 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%