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

• ChemBase ID: 258876
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: C(=O)(C(NCc1cc(F)ccc1)C)O.Cl
• Canonical SMILES: OC(=O)C(NCc1cccc(c1)F)C.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-7(10(13)14)12-6-8-3-2-4-9(11)5-8;/h2-5,7,12H,6H2,1H3,(H,13,14);1H
• InChIKey: HMKHNQRLIWCIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11798835
• PubChem SID: 164314786
• PubChem CID: 42935481

CALCULATED PROPERTIES

• Acid pKa: 1.5558797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75020456
• LogD (pH = 7.4): -0.75288737
• Log P: -0.7502518
• Molar Refractivity: 50.1009 cm^3
• Polarizability: 19.427011 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -1.497

Product Information

• Purity: 95%