2-amino-3-fluoro-3-methylbutanoic acid

• ChemBase ID: 97290
• Molecular Formular: C5H10FNO2
• Molecular Mass: 135.1368032
• Monoisotopic Mass: 135.06955679
• SMILES: FC(C)(C(C(=O)O)N)C
• Canonical SMILES: NC(C(F)(C)C)C(=O)O
• InChI: InChI=1S/C5H10FNO2/c1-5(2,6)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)
• InChIKey: ZFUKCHCGMBNYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-amino-3-fluoro-3-methylbutanoic acid
• Synonyms: 2-Amino-3-fluoro-3-methylbutyric acid; 3-Fluoro-DL-valine; 2-Amino-3-fluoro-3-methylbutanoic acid; 3-Fluorovaline; 2-Amino-3-fluoro-4-methylbutyric acid; H-3-F-DL-Val-OH; 2-氨基-3-氟-3-甲基丁酸; 3-氟-DL-缬氨酸

Database IDs

• CAS Number: 43163-94-6
• EC Number: 000-000-0
• MDL Number: MFCD00077549
• Beilstein Number: 2350377
• PubChem SID: 162083901; 24871172
• PubChem CID: 338887

CALCULATED PROPERTIES

• Acid pKa: 2.3507109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.294979
• LogD (pH = 7.4): -2.330993
• Log P: -2.295201
• Molar Refractivity: 29.4059 cm^3
• Polarizability: 11.828689 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~210 °C (dec.); ca 250(dec.)°C; ca 250°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: ≥99.0%; 94%
• Empirical Formula (Hill Notation): C5H10FNO2

DETAILS

Sigma Aldrich - 47581

Packaging
25 mg in glass bottle