3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid

• ChemBase ID: 41564
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(C(=O)O)C(c1cc(c(cc1)C)F)N
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)F)C)N
• InChI: InChI=1S/C10H12FNO2/c1-6-2-3-7(4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
• InChIKey: ASFYTWUDZJKSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-fluoro-4-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD03002496
• PubChem SID: 162046327
• PubChem CID: 18526009

CALCULATED PROPERTIES

• Acid pKa: 3.61916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7372911
• LogD (pH = 7.4): -0.73451316
• Log P: -0.7334638
• Molar Refractivity: 50.2432 cm^3
• Polarizability: 19.354607 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 (dec) °C; 233-235°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%