3-{[(2,4-dichlorophenyl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 259463
• Molecular Formular: C10H12Cl3NO2
• Molecular Mass: 284.56678
• Monoisotopic Mass: 282.99336167
• SMILES: c1(c(ccc(c1)Cl)CNCCC(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)CCNCc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C10H11Cl2NO2.ClH/c11-8-2-1-7(9(12)5-8)6-13-4-3-10(14)15;/h1-2,5,13H,3-4,6H2,(H,14,15);1H
• InChIKey: IEYOFHNBDBQDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,4-dichlorophenyl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(2,4-dichlorophenyl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 3-{[(2,4-dichlorophenyl)methyl]amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11858060
• PubChem SID: 164315373
• PubChem CID: 45791426

CALCULATED PROPERTIES

• Acid pKa: 2.967511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.017477222
• LogD (pH = 7.4): -0.029120317
• Log P: -0.017110828
• Molar Refractivity: 59.6996 cm^3
• Polarizability: 23.542234 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%