6-methyl-1H-indazol-5-amine

• ChemBase ID: 39792
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1[nH]c2c(cc(c(c2)C)N)c1
• Canonical SMILES: Nc1cc2cn[nH]c2cc1C
• InChI: InChI=1S/C8H9N3/c1-5-2-8-6(3-7(5)9)4-10-11-8/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: VAFXGOUJAXXPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-indazol-5-amine
• IUPAC Traditional name: 6-methyl-1H-indazol-5-amine
• Synonyms: 6-Methyl-1H-indazol-5-amine; 6-Methyl-1H-indazol-5-amine; 5-Amino-6-methyl-1H-indazole

Database IDs

• CAS Number: 81115-45-9
• MDL Number: MFCD03305372
• PubChem SID: 161003099
• PubChem CID: 1482582

CALCULATED PROPERTIES

• Acid pKa: 14.254514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9785398
• LogD (pH = 7.4): 0.9807745
• Log P: 0.98080313
• Molar Refractivity: 45.8147 cm^3
• Polarizability: 17.563633 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%