1-methyl-1H-indazole-3-carbonyl chloride

• ChemBase ID: 101084
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(nn(c2c1cccc2)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C9H7ClN2O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3
• InChIKey: NPNWVMBPSINFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-3-carbonyl chloride
• IUPAC Traditional name: 1-methylindazole-3-carbonyl chloride
• Synonyms: 1-methyl-1H-indazole-3-carbonyl chloride

Database IDs

• CAS Number: 106649-02-9
• MDL Number: MFCD02093096
• PubChem SID: 162086715
• PubChem CID: 7022055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9967465
• LogD (pH = 7.4): 1.9967467
• Log P: 1.9967467
• Molar Refractivity: 62.0318 cm^3
• Polarizability: 20.162859 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%