4-[2-(methylamino)ethyl]benzene-1,2-diol

• ChemBase ID: 126904
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: Oc1ccc(cc1O)CCNC
• Canonical SMILES: CNCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
• InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylamino)ethyl]benzene-1,2-diol
• IUPAC Traditional name: methyldopamine
• Synonyms: Epinine; N-methyldopamine; Deoxyepinephrine

Database IDs

• CAS Number: 501-15-5
• PubChem SID: 162221230
• PubChem CID: 4382
• CHEMBL: 31088
• Chemspider ID: 4229
• KEGG ID: C07453
• MeSH Name: Deoxyepinephrine
• Wikipedia Title: Deoxyepinephrine

CALCULATED PROPERTIES

• Acid pKa: 9.268371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0018582
• LogD (pH = 7.4): -1.2482004
• Log P: 0.32410273
• Molar Refractivity: 48.0228 cm^3
• Polarizability: 18.507893 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless crystalline solid
• Melting Point: 188-189°C