1-methyl-1H-indazole-6-carbonitrile

• ChemBase ID: 87408
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n1cc2ccc(cc2n1C)C#N
• Canonical SMILES: Cn1ncc2c1cc(cc2)C#N
• InChI: InChI=1S/C9H7N3/c1-12-9-4-7(5-10)2-3-8(9)6-11-12/h2-4,6H,1H3
• InChIKey: WMKXQAVXMOAOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-6-carbonitrile
• IUPAC Traditional name: 1-methylindazole-6-carbonitrile
• Synonyms: 6-Cyano-1-methyl-1H-indazole; 1-Methyl-1H-indazole-6-carbonitrile

Database IDs

• CAS Number: 267413-29-6
• MDL Number: MFCD12028576
• PubChem SID: 162074504
• PubChem CID: 22615267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2760674
• LogD (pH = 7.4): 1.2760798
• Log P: 1.2760799
• Molar Refractivity: 57.0107 cm^3
• Polarizability: 18.253046 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.236

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%