5-chloro-3-methyl-1H-indazole

• ChemBase ID: 66981
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: [nH]1nc(c2cc(ccc12)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C8H7ClN2/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,10,11)
• InChIKey: UCXGCJNTVZAVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1H-indazole
• IUPAC Traditional name: 5-chloro-3-methyl-1H-indazole
• Synonyms: 5-Chloro-3-methyl-1H-indazole

Database IDs

• CAS Number: 945265-09-8
• MDL Number: MFCD09999145
• PubChem SID: 162032717
• PubChem CID: 45789794

CALCULATED PROPERTIES

• Acid pKa: 14.218338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.031547
• LogD (pH = 7.4): 2.0317202
• Log P: 2.0317225
• Molar Refractivity: 45.4694 cm^3
• Polarizability: 18.262918 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%