5-methoxy-1H-indazol-3-amine

• ChemBase ID: 244105
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12c(n[nH]c1ccc(c2)OC)N
• Canonical SMILES: COc1cc2c(N)n[nH]c2cc1
• InChI: InChI=1S/C8H9N3O/c1-12-5-2-3-7-6(4-5)8(9)11-10-7/h2-4H,1H3,(H3,9,10,11)
• InChIKey: BZMRACNPNBEQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-indazol-3-amine
• IUPAC Traditional name: 5-methoxy-1H-indazol-3-amine
• Synonyms: 5-methoxy-1H-indazol-3-amine

Database IDs

• CAS Number: 58514-96-8
• MDL Number: MFCD10696838
• PubChem SID: 164300015
• PubChem CID: 20135754

CALCULATED PROPERTIES

• Acid pKa: 15.5335245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9020089
• LogD (pH = 7.4): 0.9041408
• Log P: 0.904168
• Molar Refractivity: 47.5502 cm^3
• Polarizability: 18.285765 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%; 98%