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

• ChemBase ID: 31147
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: c1(CN(CC(=O)O)C)c(F)cccc1.Cl
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)O.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-12(7-10(13)14)6-8-4-2-3-5-9(8)11;/h2-5H,6-7H2,1H3,(H,13,14);1H
• InChIKey: MQQSHIQZADDLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506543
• PubChem SID: 160994454
• PubChem CID: 46736479

CALCULATED PROPERTIES

• Acid pKa: 1.3296347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1847188
• LogD (pH = 7.4): -1.2276342
• Log P: -1.1843704
• Molar Refractivity: 50.9017 cm^3
• Polarizability: 19.426855 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