1H-indazole-4-carbaldehyde

• ChemBase ID: 78179
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1cc2c(cccc2C=O)[nH]1
• Canonical SMILES: O=Cc1cccc2c1cn[nH]2
• InChI: InChI=1S/C8H6N2O/c11-5-6-2-1-3-8-7(6)4-9-10-8/h1-5H,(H,9,10)
• InChIKey: FPJXNCKSPFGQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-4-carbaldehyde
• IUPAC Traditional name: 1H-indazole-4-carbaldehyde
• Synonyms: 4-Formyl-1H-indazole; 1H-Indazole-4-carboxaldehyde; 1H-Indazole-4-carbaldehyde

Database IDs

• CAS Number: 669050-70-8
• MDL Number: MFCD06738279
• PubChem SID: 162042992
• PubChem CID: 45083569

CALCULATED PROPERTIES

• Acid pKa: 9.133185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0087054
• LogD (pH = 7.4): 1.0010517
• Log P: 1.00881
• Molar Refractivity: 42.6571 cm^3
• Polarizability: 16.546696 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-167°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%