2-{[(2-chloro-6-fluorophenyl)methyl]amino}acetic acid

• ChemBase ID: 259836
• Molecular Formular: C9H9ClFNO2
• Molecular Mass: 217.6246632
• Monoisotopic Mass: 217.03058443
• SMILES: c1(c(F)cccc1Cl)CNCC(=O)O
• Canonical SMILES: OC(=O)CNCc1c(F)cccc1Cl
• InChI: InChI=1S/C9H9ClFNO2/c10-7-2-1-3-8(11)6(7)4-12-5-9(13)14/h1-3,12H,4-5H2,(H,13,14)
• InChIKey: XZYXFXNWIPOFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-6-fluorophenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(2-chloro-6-fluorophenyl)methyl]amino}acetic acid
• Synonyms: 2-{[(2-chloro-6-fluorophenyl)methyl]amino}acetic acid

Database IDs

• MDL Number: MFCD08443290
• PubChem SID: 164315746
• PubChem CID: 16770029

CALCULATED PROPERTIES

• Acid pKa: 1.0781069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7142677
• LogD (pH = 7.4): -0.75282377
• Log P: -0.7139423
• Molar Refractivity: 50.4118 cm^3
• Polarizability: 19.554775 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.7

Product Information

• Purity: 95%