6-carbamimidoyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 812428
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(n[nH]c2cc(ccc12)C(=N)N)C(=O)O
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]nc2C(=O)O
• InChI: InChI=1S/C9H8N4O2/c10-8(11)4-1-2-5-6(3-4)12-13-7(5)9(14)15/h1-3H,(H3,10,11)(H,12,13)(H,14,15)
• InChIKey: OKBAAPMWXQTUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-carbamimidoyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-carbamimidoyl-1H-indazole-3-carboxylic acid
• Synonyms: 6-CARBAMIMIDOYL-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 199609-47-7

CALCULATED PROPERTIES

• Acid pKa: 3.1021068
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3861524
• LogD (pH = 7.4): -1.3848226
• Log P: -1.3847944
• Molar Refractivity: 64.6298 cm^3
• Polarizability: 20.68922 Å^3
• Polar Surface Area: 115.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%