6-amino-2-methyl-2H-indazole-3-carboxylic acid

• ChemBase ID: 118075
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(n(nc2c1ccc(c2)N)C)C(=O)O
• Canonical SMILES: Nc1ccc2c(c1)nn(c2C(=O)O)C
• InChI: InChI=1S/C9H9N3O2/c1-12-8(9(13)14)6-3-2-5(10)4-7(6)11-12/h2-4H,10H2,1H3,(H,13,14)
• InChIKey: HLMXBAHPVGEIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methyl-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-amino-2-methylindazole-3-carboxylic acid
• Synonyms: 6-amino-2-methyl-2H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653374
• PubChem SID: 162098622
• PubChem CID: 23118996

CALCULATED PROPERTIES

• Acid pKa: 3.395341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.71602
• LogD (pH = 7.4): -2.913148
• Log P: 0.09135995
• Molar Refractivity: 62.8737 cm^3
• Polarizability: 19.885752 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.318

Product Information

• Purity: 95+%