3-amino-1-methyl-1H-indazol-6-ol

• ChemBase ID: 43840
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: n1n(c2c(c1N)ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)n(C)nc2N
• InChI: InChI=1S/C8H9N3O/c1-11-7-4-5(12)2-3-6(7)8(9)10-11/h2-4,12H,1H3,(H2,9,10)
• InChIKey: JNLXFBNAYSZPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1H-indazol-6-ol
• IUPAC Traditional name: 3-amino-1-methylindazol-6-ol
• Synonyms: 3-Amino-1-methyl-1H-indazol-6-ol

Database IDs

• CAS Number: 1031876-62-6
• MDL Number: MFCD11847082
• PubChem SID: 162048603
• PubChem CID: 45588313

CALCULATED PROPERTIES

• Acid pKa: 9.387734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8808517
• LogD (pH = 7.4): 0.8775208
• Log P: 0.88195
• Molar Refractivity: 58.2839 cm^3
• Polarizability: 18.13108 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%