2-{[(2-chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 257944
• Molecular Formular: C10H12Cl2FNO2
• Molecular Mass: 268.1121832
• Monoisotopic Mass: 267.02291221
• SMILES: c1(CNC(C(=O)O)C)c(Cl)cccc1F.Cl
• Canonical SMILES: CC(C(=O)O)NCc1c(F)cccc1Cl.Cl
• InChI: InChI=1S/C10H11ClFNO2.ClH/c1-6(10(14)15)13-5-7-8(11)3-2-4-9(7)12;/h2-4,6,13H,5H2,1H3,(H,14,15);1H
• InChIKey: MTNCZVSCCLBIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 2-{[(2-chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 2-[(2-chloro-6-fluorobenzyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505576
• PubChem SID: 164313854
• PubChem CID: 42935506

CALCULATED PROPERTIES

• Acid pKa: 1.1992671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14521095
• LogD (pH = 7.4): -0.18016239
• Log P: -0.14492981
• Molar Refractivity: 54.9057 cm^3
• Polarizability: 21.372507 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -0.784

Product Information

• Purity: 95%