2-{methyl[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}acetic acid hydrochloride

• ChemBase ID: 284143
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: N1(C(=O)CN(CC(=O)O)C)c2c(CCC1)cccc2.Cl
• Canonical SMILES: CN(CC(=O)N1CCCc2c1cccc2)CC(=O)O.Cl
• InChI: InChI=1S/C14H18N2O3.ClH/c1-15(10-14(18)19)9-13(17)16-8-4-6-11-5-2-3-7-12(11)16;/h2-3,5,7H,4,6,8-10H2,1H3,(H,18,19);1H
• InChIKey: CFYLQFRFBPMQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl](methyl)amino}acetic acid hydrochloride
• Synonyms: 2-{methyl[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20502080
• PubChem SID: 180669674
• PubChem CID: 54595884

CALCULATED PROPERTIES

• Acid pKa: 3.124003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1143328
• LogD (pH = 7.4): -2.1231215
• Log P: -1.0639052
• Molar Refractivity: 71.4611 cm^3
• Polarizability: 27.576754 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%