2-{[(4-methoxyphenyl)methyl](methyl)amino}acetic acid hydrochloride

• ChemBase ID: 19245
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(CN(Cc1ccc(cc1)OC)C)O.Cl
• Canonical SMILES: COc1ccc(cc1)CN(CC(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-12(8-11(13)14)7-9-3-5-10(15-2)6-4-9;/h3-6H,7-8H2,1-2H3,(H,13,14);1H
• InChIKey: SHAMFHMMQDMSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl](methyl)amino}acetic acid hydrochloride
• IUPAC Traditional name: {[(4-methoxyphenyl)methyl](methyl)amino}acetic acid hydrochloride
• Synonyms: [(4-Methoxy-benzyl)-methyl-amino]-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD08741491
• PubChem SID: 160982552
• PubChem CID: 45075210

CALCULATED PROPERTIES

• Acid pKa: 1.2367423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4949535
• LogD (pH = 7.4): -1.4995556
• Log P: -1.4949554
• Molar Refractivity: 57.1485 cm^3
• Polarizability: 22.251696 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false