(3-amino-2-methylphenyl)(2H2)methanol

• ChemBase ID: 160264
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1ccc(c(c1CO)C)N
• Canonical SMILES: OCc1cccc(c1C)N
• InChI: InChI=1S/C8H11NO/c1-6-7(5-10)3-2-4-8(6)9/h2-4,10H,5,9H2,1H3
• InChIKey: UVYZMJMDIMWDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-2-methylphenyl)(^2H₂)methanol
• IUPAC Traditional name: (3-amino-2-methylphenyl)(^2H₂)methanol
• Synonyms: 4-(Aminomethyl)benzenemethanol; (4-Aminomethylphenyl)methanol; 4-Hydroxymethylbenzylamine; p-(Hydroxymethyl)benzylamine; 4-Aminomethylbenzyl Alcohol

Database IDs

• CAS Number: 39895-56-2
• PubChem SID: 162254399
• PubChem CID: 45038134

CALCULATED PROPERTIES

• Acid pKa: 15.132213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8725425
• LogD (pH = 7.4): 0.8901621
• Log P: 0.89039147
• Molar Refractivity: 42.6155 cm^3
• Polarizability: 15.690687 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 80-82°C

Safety Information

• Storage Condition: -20°C Freezer