3-{[(3-fluorophenyl)methyl]amino}propanoic acid

• ChemBase ID: 279919
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(CCNCc1cc(F)ccc1)O
• Canonical SMILES: OC(=O)CCNCc1cccc(c1)F
• InChI: InChI=1S/C10H12FNO2/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14/h1-3,6,12H,4-5,7H2,(H,13,14)
• InChIKey: VTCQUHWSNXLGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-fluorophenyl)methyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(3-fluorophenyl)methyl]amino}propanoic acid
• Synonyms: 3-[(3-fluorobenzyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08445067
• PubChem SID: 164335829
• PubChem CID: 16228489

CALCULATED PROPERTIES

• Acid pKa: 3.3244648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0842836
• LogD (pH = 7.4): -1.0853598
• Log P: -1.082741
• Molar Refractivity: 50.3064 cm^3
• Polarizability: 19.427013 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.787

Product Information

• Purity: 95%