methyl 2-{[(3,5-dimethoxyphenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 263351
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: C(=O)(OC)CNCc1cc(cc(c1)OC)OC.Cl
• Canonical SMILES: COC(=O)CNCc1cc(OC)cc(c1)OC.Cl
• InChI: InChI=1S/C12H17NO4.ClH/c1-15-10-4-9(5-11(6-10)16-2)7-13-8-12(14)17-3;/h4-6,13H,7-8H2,1-3H3;1H
• InChIKey: IUNJIQUUJUGXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3,5-dimethoxyphenyl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[(3,5-dimethoxyphenyl)methyl]amino}acetate hydrochloride
• Synonyms: methyl 2-{[(3,5-dimethoxyphenyl)methyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD13196052
• PubChem SID: 164319261
• PubChem CID: 45792310

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48349717
• LogD (pH = 7.4): 0.83321875
• Log P: 0.8401295
• Molar Refractivity: 63.0861 cm^3
• Polarizability: 25.034595 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%