3-methyl-1H-indazol-5-amine

• ChemBase ID: 53060
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(ccc2c(c1)c(n[nH]2)C)N
• Canonical SMILES: Nc1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C8H9N3/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: HQMYDRGGBUKAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indazol-5-amine
• IUPAC Traditional name: 3-methyl-1H-indazol-5-amine
• Synonyms: 3-Methyl-1H-indazol-5-amine; 5-Amino-3-methyl-1H-indazole

Database IDs

• CAS Number: 90764-90-2
• MDL Number: MFCD08272110
• PubChem SID: 162057823
• PubChem CID: 11298049

CALCULATED PROPERTIES

• Acid pKa: 15.068958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59470016
• LogD (pH = 7.4): 0.59870064
• Log P: 0.5987519
• Molar Refractivity: 45.365 cm^3
• Polarizability: 17.56209 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%