(3-amino-5-methylphenyl)methanol

• ChemBase ID: 799179
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: C(O)c1cc(cc(c1)C)N
• Canonical SMILES: OCc1cc(C)cc(c1)N
• InChI: InChI=1S/C8H11NO/c1-6-2-7(5-10)4-8(9)3-6/h2-4,10H,5,9H2,1H3
• InChIKey: WOANRKPFIPNPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-5-methylphenyl)methanol
• IUPAC Traditional name: (3-amino-5-methylphenyl)methanol
• Synonyms: (3-amino-5-methylphenyl)methanol

Database IDs

• CAS Number: 497829-93-3

CALCULATED PROPERTIES

• Acid pKa: 15.150252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85198677
• LogD (pH = 7.4): 0.889886
• Log P: 0.89039147
• Molar Refractivity: 42.6155 cm^3
• Polarizability: 15.688331 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%