3-{[1-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propanoic acid hydrochloride

• ChemBase ID: 14255
• Molecular Formular: C14H22ClNO4
• Molecular Mass: 303.78178
• Monoisotopic Mass: 303.12373587
• SMILES: c1(ccc(c(c1)OC)OC)C(N(CCC(=O)O)C)C.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(N(CCC(=O)O)C)C.Cl
• InChI: InChI=1S/C14H21NO4.ClH/c1-10(15(2)8-7-14(16)17)11-5-6-12(18-3)13(9-11)19-4;/h5-6,9-10H,7-8H2,1-4H3,(H,16,17);1H
• InChIKey: QBSRWQFKZRNXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[1-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propanoic acid hydrochloride
• Synonyms: 3-{[1-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD02030251
• PubChem SID: 160977562
• PubChem CID: 2902333

CALCULATED PROPERTIES

• Acid pKa: 2.9856796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0004761
• LogD (pH = 7.4): -1.0052389
• Log P: -0.9998859
• Molar Refractivity: 72.7299 cm^3
• Polarizability: 28.459372 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false