3-[(5-chloro-2-methoxyphenyl)amino]propanoic acid hydrochloride

• ChemBase ID: 262308
• Molecular Formular: C10H13Cl2NO3
• Molecular Mass: 266.12112
• Monoisotopic Mass: 265.02724864
• SMILES: c1(cc(ccc1OC)Cl)NCCC(=O)O.Cl
• Canonical SMILES: COc1ccc(cc1NCCC(=O)O)Cl.Cl
• InChI: InChI=1S/C10H12ClNO3.ClH/c1-15-9-3-2-7(11)6-8(9)12-5-4-10(13)14;/h2-3,6,12H,4-5H2,1H3,(H,13,14);1H
• InChIKey: PKBGSQVPUGCOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methoxyphenyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(5-chloro-2-methoxyphenyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[(5-chloro-2-methoxyphenyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12913124
• PubChem SID: 164318218
• PubChem CID: 45792025

CALCULATED PROPERTIES

• Acid pKa: 3.667595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06448243
• LogD (pH = 7.4): -1.5288755
• Log P: 0.603323
• Molar Refractivity: 58.3038 cm^3
• Polarizability: 21.962843 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.34

Product Information

• Purity: 95%