1H-indazole-7-carbaldehyde

• ChemBase ID: 88276
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1cc2cccc(c2[nH]1)C=O
• Canonical SMILES: O=Cc1cccc2c1[nH]nc2
• InChI: InChI=1S/C8H6N2O/c11-5-7-3-1-2-6-4-9-10-8(6)7/h1-5H,(H,9,10)
• InChIKey: WSCAEUWXSVHQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-7-carbaldehyde
• IUPAC Traditional name: 1H-indazole-7-carbaldehyde
• Synonyms: 1H-indazole-7-carbaldehyde; 7-Formyl-1H-indazole; 1H-Indazole-7-carboxaldehyde

Database IDs

• CAS Number: 312746-72-8
• MDL Number: MFCD06738281
• PubChem SID: 162075255
• PubChem CID: 44203176

CALCULATED PROPERTIES

• Acid pKa: 10.079769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0087926
• LogD (pH = 7.4): 1.0079253
• Log P: 1.00881
• Molar Refractivity: 42.6571 cm^3
• Polarizability: 16.546167 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.606

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%