4-{[2-(4-methylphenyl)-2-oxoethyl]amino}butanoic acid hydrochloride

• ChemBase ID: 261100
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(O)CCCNCC(=O)c1ccc(cc1)C.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C)CNCCCC(=O)O.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-10-4-6-11(7-5-10)12(15)9-14-8-2-3-13(16)17;/h4-7,14H,2-3,8-9H2,1H3,(H,16,17);1H
• InChIKey: DXBFPWVOKXHVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methylphenyl)-2-oxoethyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[2-(4-methylphenyl)-2-oxoethyl]amino}butanoic acid hydrochloride
• Synonyms: 4-{[2-(4-methylphenyl)-2-oxoethyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197286
• PubChem SID: 164317010
• PubChem CID: 45791708

CALCULATED PROPERTIES

• Acid pKa: 3.8478827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91841465
• LogD (pH = 7.4): -0.9602289
• Log P: -0.9144645
• Molar Refractivity: 65.1753 cm^3
• Polarizability: 25.234034 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%