(5-amino-2,3-dimethoxyphenyl)methanol

• ChemBase ID: 799682
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(O)c1c(c(cc(c1)N)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1CO)N
• InChI: InChI=1S/C9H13NO3/c1-12-8-4-7(10)3-6(5-11)9(8)13-2/h3-4,11H,5,10H2,1-2H3
• InChIKey: WIRKQQHDZDLBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-2,3-dimethoxyphenyl)methanol
• IUPAC Traditional name: (5-amino-2,3-dimethoxyphenyl)methanol
• Synonyms: (5-amino-2,3-dimethoxyphenyl)methanol

Database IDs

• CAS Number: 1111236-54-4

CALCULATED PROPERTIES

• Acid pKa: 14.743255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02734732
• LogD (pH = 7.4): 0.061178517
• Log P: 0.061627563
• Molar Refractivity: 50.5007 cm^3
• Polarizability: 18.978046 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%