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

• ChemBase ID: 120080
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(O)CNCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNCC(=O)O.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13;/h2-5,11H,6-7H2,1H3,(H,12,13);1H
• InChIKey: IXTVERUGIWJQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214433
• PubChem CID: 51051821

CALCULATED PROPERTIES

• Acid pKa: 1.4269999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6194452
• LogD (pH = 7.4): -1.6216061
• Log P: -1.6194849
• Molar Refractivity: 51.8538 cm^3
• Polarizability: 20.415098 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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