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

• ChemBase ID: 120081
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: C(=O)(CCNCc1cc(c(cc1)OC)OC)O.Cl
• Canonical SMILES: COc1cc(CNCCC(=O)O)ccc1OC.Cl
• InChI: InChI=1S/C12H17NO4.ClH/c1-16-10-4-3-9(7-11(10)17-2)8-13-6-5-12(14)15;/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15);1H
• InChIKey: JYIRJECXQKIQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dimethoxyphenyl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(3,4-dimethoxyphenyl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 3-((3,4-dimethoxybenzyl)amino)propanoic acid hydrochloride

Database IDs

• PubChem SID: 162214434
• PubChem CID: 51051822

CALCULATED PROPERTIES

• Acid pKa: 2.8901715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5410451
• LogD (pH = 7.4): -1.543354
• Log P: -1.5405288
• Molar Refractivity: 63.0164 cm^3
• Polarizability: 24.78899 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds