3-amino-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 11812
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(C(=O)O)C(c1ccc(cc1)F)N
• Canonical SMILES: NC(c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: CPGFMWPQXUXQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-fluorophenyl)propanoic acid; 3-Amino-3-(4-fluorophenyl)propionic acid; 3-Amino-3-(4-fluorophenyl)propionic acid; 3-氨基-3-(4-氟苯基)丙酸

Database IDs

• CAS Number: 325-89-3; 151911-23-8
• MDL Number: MFCD00181811
• Beilstein Number: 3258498
• PubChem SID: 24880542; 160975119
• PubChem CID: 579885

CALCULATED PROPERTIES

• Acid pKa: 3.427227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2490903
• LogD (pH = 7.4): -1.2477425
• Log P: -1.2467963
• Molar Refractivity: 45.202 cm^3
• Polarizability: 17.599709 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214°C dec.; 223 - 225 °C; 223°C; 223-225°C; 224-228 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 96%; 97%; 98%
• Linear Formula: FC6H4CH(NH2)CH2CO2H

DETAILS

Sigma Aldrich - 573418

Packaging
1 g in glass bottle