2-[methyl(phenyl)amino]acetic acid hydrochloride

• ChemBase ID: 55051
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: N(CC(=O)O)(c1ccccc1)C.Cl
• Canonical SMILES: CN(c1ccccc1)CC(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-10(7-9(11)12)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,11,12);1H
• InChIKey: GYPHSVJFSAGJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(phenyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [methyl(phenyl)amino]acetic acid hydrochloride
• Synonyms: 2-[methyl(phenyl)amino]acetic acid hydrochloride; N-Methyl-N-phenylglycine hydrochloride

Database IDs

• CAS Number: 40643-55-8
• MDL Number: MFCD13186269
• PubChem SID: 162059814
• PubChem CID: 12285742

CALCULATED PROPERTIES

• Acid pKa: 4.5795302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5900311
• LogD (pH = 7.4): -1.1848165
• Log P: 1.559273
• Molar Refractivity: 46.5712 cm^3
• Polarizability: 17.506872 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%