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

• ChemBase ID: 262297
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: C(=O)(O)CNCc1cc(F)ccc1.Cl
• Canonical SMILES: OC(=O)CNCc1cccc(c1)F.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c10-8-3-1-2-7(4-8)5-11-6-9(12)13;/h1-4,11H,5-6H2,(H,12,13);1H
• InChIKey: NCMKDECBFYAORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913119
• PubChem SID: 164318207
• PubChem CID: 45792020

CALCULATED PROPERTIES

• Acid pKa: 1.4554182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3189709
• LogD (pH = 7.4): -1.322257
• Log P: -1.3190123
• Molar Refractivity: 45.607 cm^3
• Polarizability: 17.600187 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): -1.413

Product Information

• Purity: 95%