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

• ChemBase ID: 124579
• Molecular Formular: C9H10Cl2FNO2
• Molecular Mass: 254.0856032
• Monoisotopic Mass: 253.00726215
• SMILES: c1(c(F)cccc1Cl)CNCC(=O)O.Cl
• Canonical SMILES: OC(=O)CNCc1c(F)cccc1Cl.Cl
• InChI: InChI=1S/C9H9ClFNO2.ClH/c10-7-2-1-3-8(11)6(7)4-12-5-9(13)14;/h1-3,12H,4-5H2,(H,13,14);1H
• InChIKey: BOHUUOCOWPRFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218932
• PubChem CID: 51052015

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

Product Information

• Salt Data: HCl