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

• ChemBase ID: 274979
• Molecular Formular: C8H9ClFNO2
• Molecular Mass: 205.6139632
• Monoisotopic Mass: 205.03058443
• SMILES: C(=O)(CNc1cc(F)ccc1)O.Cl
• Canonical SMILES: OC(=O)CNc1cccc(c1)F.Cl
• InChI: InChI=1S/C8H8FNO2.ClH/c9-6-2-1-3-7(4-6)10-5-8(11)12;/h1-4,10H,5H2,(H,11,12);1H
• InChIKey: SAXJTAJFZZCEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839041
• PubChem SID: 164330889
• PubChem CID: 54593449

CALCULATED PROPERTIES

• Acid pKa: 2.1376112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67779577
• LogD (pH = 7.4): -2.1880426
• Log P: 0.19998096
• Molar Refractivity: 42.5528 cm^3
• Polarizability: 15.422616 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%