3-amino-2-[(3-fluorophenyl)methyl]propanoic acid

• ChemBase ID: 809815
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(C(CN)Cc1cc(ccc1)F)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccc(c1)F
• InChI: InChI=1S/C10H12FNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)
• InChIKey: USFZHZWKZDLANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3-fluorophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3-fluorophenyl)methyl]propanoic acid
• Synonyms: 3-AMINO-2-(3-FLUOROBENZYL)PROPANOIC ACID

Database IDs

• CAS Number: 910443-82-2

CALCULATED PROPERTIES

• Acid pKa: 3.5521193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9129945
• LogD (pH = 7.4): -0.9097167
• Log P: -0.90936106
• Molar Refractivity: 50.1897 cm^3
• Polarizability: 19.428947 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%