5-iodo-1H-indazole-3-carboxylic acid

• ChemBase ID: 273364
• Molecular Formular: C8H5IN2O2
• Molecular Mass: 288.04197
• Monoisotopic Mass: 287.93957541
• SMILES: c1(n[nH]c2c1cc(cc2)I)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(I)cc2
• InChI: InChI=1S/C8H5IN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: VRWNCSJMDOUQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-iodo-1H-indazole-3-carboxylic acid
• Synonyms: 5-iodo-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 1077-97-0
• MDL Number: MFCD05663985
• PubChem SID: 164329274
• PubChem CID: 21813550

CALCULATED PROPERTIES

• Acid pKa: 3.118915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08457071
• LogD (pH = 7.4): -1.1899816
• Log P: 2.2686853
• Molar Refractivity: 56.3198 cm^3
• Polarizability: 22.216099 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%; 98%