4-{[(2H-indazol-6-yl)amino]methyl}phenol

• ChemBase ID: 269413
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c12c(ccc(c1)NCc1ccc(cc1)O)c[nH]n2
• Canonical SMILES: Oc1ccc(cc1)CNc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C14H13N3O/c18-13-5-1-10(2-6-13)8-15-12-4-3-11-9-16-17-14(11)7-12/h1-7,9,15,18H,8H2,(H,16,17)
• InChIKey: AQXHPCJDJVWYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2H-indazol-6-yl)amino]methyl}phenol
• IUPAC Traditional name: 4-[(2H-indazol-6-ylamino)methyl]phenol
• Synonyms: 4-[(2H-indazol-6-ylamino)methyl]phenol

Database IDs

• MDL Number: MFCD02632671
• PubChem SID: 164325323
• PubChem CID: 4368895

CALCULATED PROPERTIES

• Acid pKa: 9.489145
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.54513
• LogD (pH = 7.4): 2.5429246
• Log P: 2.5464427
• Molar Refractivity: 72.6109 cm^3
• Polarizability: 27.841974 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%