4-phenoxy-1H-indazol-3-amine

• ChemBase ID: 73869
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: [nH]1nc(c2c1cccc2Oc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c2c1c(ccc2)Oc1ccccc1
• InChI: InChI=1S/C13H11N3O/c14-13-12-10(15-16-13)7-4-8-11(12)17-9-5-2-1-3-6-9/h1-8H,(H3,14,15,16)
• InChIKey: YQZSMAKADDTQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1H-indazol-3-amine
• IUPAC Traditional name: 4-phenoxy-1H-indazol-3-amine
• Synonyms: 4-Phenoxy-1H-indazol-3-amine; 3-Amino-4-phenoxy-1H-indazole

Database IDs

• CAS Number: 816454-31-6
• MDL Number: MFCD09864800
• PubChem SID: 162038788
• PubChem CID: 11506851

CALCULATED PROPERTIES

• Acid pKa: 15.217389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5605862
• LogD (pH = 7.4): 2.562107
• Log P: 2.5621264
• Molar Refractivity: 67.3278 cm^3
• Polarizability: 26.126154 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon