methyl 6-amino-1H-indazole-7-carboxylate

• ChemBase ID: 293000
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: COC(=O)c1c2[nH]ncc2ccc1N
• Canonical SMILES: COC(=O)c1c(N)ccc2c1[nH]nc2
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)7-6(10)3-2-5-4-11-12-8(5)7/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: QHEAFURFKCHXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-1H-indazole-7-carboxylate
• IUPAC Traditional name: methyl 6-amino-1H-indazole-7-carboxylate
• Synonyms: Methyl 6-amino-1H-indazole-7-carboxylate

Database IDs

• CAS Number: 73907-98-9
• PubChem SID: 180678531
• PubChem CID: 12637848

CALCULATED PROPERTIES

• Acid pKa: 12.709881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1207852
• LogD (pH = 7.4): 1.1208557
• Log P: 1.1208587
• Molar Refractivity: 52.7988 cm^3
• Polarizability: 20.201984 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%