6-amino-5-methyl-2H-indazole-7-carboxylic acid

• ChemBase ID: 267221
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(c2c(cc(c1N)C)c[nH]n2)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)c(C)cc2c1n[nH]c2
• InChI: InChI=1S/C9H9N3O2/c1-4-2-5-3-11-12-8(5)6(7(4)10)9(13)14/h2-3H,10H2,1H3,(H,11,12)(H,13,14)
• InChIKey: SAWNFCCPPRARBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-methyl-2H-indazole-7-carboxylic acid
• IUPAC Traditional name: 6-amino-5-methyl-2H-indazole-7-carboxylic acid
• Synonyms: 6-amino-5-methyl-2H-indazole-7-carboxylic acid

Database IDs

• MDL Number: MFCD17976973
• PubChem SID: 164323131
• PubChem CID: 46855718

CALCULATED PROPERTIES

• Acid pKa: 1.2914727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8436263
• LogD (pH = 7.4): -1.832725
• Log P: 1.0496675
• Molar Refractivity: 52.8214 cm^3
• Polarizability: 19.881721 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%