6-chloro-1-methyl-1H-indazol-3-amine

• ChemBase ID: 80145
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: n1(c2cc(ccc2c(n1)N)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)nc2N
• InChI: InChI=1S/C8H8ClN3/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: DVNUOUTWILBEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 6-chloro-1-methylindazol-3-amine
• Synonyms: 6-Chloro-1-methyl-1H-indazol-3-amine; 3-Amino-6-chloro-1-methyl-1H-indazole

Database IDs

• MDL Number: MFCD09991761
• PubChem SID: 162067265
• PubChem CID: 28875313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7887213
• LogD (pH = 7.4): 1.7895495
• Log P: 1.78956
• Molar Refractivity: 61.1078 cm^3
• Polarizability: 19.392975 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant