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

• ChemBase ID: 31891
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: C(C(=O)O)CN(c1cc(F)ccc1)C.Cl
• Canonical SMILES: OC(=O)CCN(c1cccc(c1)F)C.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-12(6-5-10(13)14)9-4-2-3-8(11)7-9;/h2-4,7H,5-6H2,1H3,(H,13,14);1H
• InChIKey: MUTQBMCZVUFJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506634
• PubChem SID: 160995198
• PubChem CID: 46736558

CALCULATED PROPERTIES

• Acid pKa: 4.361581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7103664
• LogD (pH = 7.4): -1.0241587
• Log P: 1.733871
• Molar Refractivity: 51.487 cm^3
• Polarizability: 19.064594 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