3-[(2-fluorophenyl)(methyl)amino]propanoic acid hydrochloride

• ChemBase ID: 31890
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: c1(N(CCC(=O)O)C)c(F)cccc1.Cl
• Canonical SMILES: OC(=O)CCN(c1ccccc1F)C.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-12(7-6-10(13)14)9-5-3-2-4-8(9)11;/h2-5H,6-7H2,1H3,(H,13,14);1H
• InChIKey: JYLOJGJPDPQEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)(methyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-fluorophenyl)(methyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[(2-Fluoro-phenyl)-methyl-amino]-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD11506633
• PubChem SID: 160995197
• PubChem CID: 46736557

CALCULATED PROPERTIES

• Acid pKa: 4.3173146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7299429
• LogD (pH = 7.4): -1.0118421
• Log P: 1.9389876
• Molar Refractivity: 51.487 cm^3
• Polarizability: 19.065674 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false