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

• ChemBase ID: 258878
• Molecular Formular: C10H12Cl3NO2
• Molecular Mass: 284.56678
• Monoisotopic Mass: 282.99336167
• SMILES: C(=O)(C(NCc1c(cc(cc1)Cl)Cl)C)O.Cl
• Canonical SMILES: OC(=O)C(NCc1ccc(cc1Cl)Cl)C.Cl
• InChI: InChI=1S/C10H11Cl2NO2.ClH/c1-6(10(14)15)13-5-7-2-3-8(11)4-9(7)12;/h2-4,6,13H,5H2,1H3,(H,14,15);1H
• InChIKey: WESPDAIJFOKLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11798834
• PubChem SID: 164314788
• PubChem CID: 42935480

CALCULATED PROPERTIES

• Acid pKa: 1.2083445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3153494
• LogD (pH = 7.4): 0.3035838
• Log P: 0.31541398
• Molar Refractivity: 59.4941 cm^3
• Polarizability: 23.542234 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%