2-[(2,6-dimethylphenyl)amino]acetic acid hydrochloride

• ChemBase ID: 282710
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: N(c1c(cccc1C)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CNc1c(C)cccc1C.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7-4-3-5-8(2)10(7)11-6-9(12)13;/h3-5,11H,6H2,1-2H3,(H,12,13);1H
• InChIKey: ZHRYGLOHSWHMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(2,6-dimethylphenyl)amino]acetic acid hydrochloride
• Synonyms: 2-[(2,6-dimethylphenyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20441650
• PubChem SID: 180668241
• PubChem CID: 54595478

CALCULATED PROPERTIES

• Acid pKa: 3.001434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9172434
• LogD (pH = 7.4): -0.6564613
• Log P: 1.2564635
• Molar Refractivity: 52.4188 cm^3
• Polarizability: 19.19356 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%