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

• ChemBase ID: 261453
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: N(CC(=O)O)(c1ccccc1)CC.Cl
• Canonical SMILES: CCN(c1ccccc1)CC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-2-11(8-10(12)13)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,12,13);1H
• InChIKey: BFYGDNQCOZODLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(phenyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [ethyl(phenyl)amino]acetic acid hydrochloride
• Synonyms: 2-[ethyl(phenyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD12912886
• PubChem SID: 164317363
• PubChem CID: 13063265

CALCULATED PROPERTIES

• Acid pKa: 4.6401544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99993527
• LogD (pH = 7.4): -0.7772447
• Log P: 1.916081
• Molar Refractivity: 51.3198 cm^3
• Polarizability: 19.345057 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%