methyl 5-amino-1H-indazole-3-carboxylate

• ChemBase ID: 254907
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(n[nH]c2c1cc(N)cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: JDOUJJWUHGQWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-1H-indazole-3-carboxylate
• Synonyms: methyl 5-amino-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 660411-95-0
• MDL Number: MFCD07371581
• PubChem SID: 164310817
• PubChem CID: 28819013

CALCULATED PROPERTIES

• Acid pKa: 10.133426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6549847
• LogD (pH = 7.4): 0.6559054
• Log P: 0.656709
• Molar Refractivity: 52.4268 cm^3
• Polarizability: 20.212782 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%