2-aminopent-4-enoic acid

• ChemBase ID: 125696
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: O=C(O)C(N)CC=C
• Canonical SMILES: NC(C(=O)O)CC=C
• InChI: InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)
• InChIKey: WNNNWFKQCKFSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopent-4-enoic acid
• IUPAC Traditional name: allylglycine
• Synonyms: Allylglycine; (±)-2-Amino-4-pentenoic acid; DL-C-Allylglycine; DL-2-Allylglycine; 2-AMinopent-4-enoic acid; (±)-2-氨基-4-戊烯酸; DL-C-烯丙基甘氨酸; DL-2-烯丙基甘氨酸

Database IDs

• CAS Number: 7685-44-1
• EC Number: 231-689-8; 221-672-3
• MDL Number: MFCD00063103
• Beilstein Number: 1748645
• PubChem SID: 162220046; 24891336
• PubChem CID: 14044
• Chemspider ID: 13425
• Wikipedia Title: Allylglycine

CALCULATED PROPERTIES

• Acid pKa: 2.6015377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1777115
• LogD (pH = 7.4): -2.180603
• Log P: -2.1774926
• Molar Refractivity: 29.6664 cm^3
• Polarizability: 11.756323 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline powder
• Melting Point: ~265 °C (dec.); 258-260 °C(lit.); 265°C
• Boiling Point: 231°C
• Density: 1.098 g/mL

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36; 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥99.0% (NT); 97%; 99%
• Linear Formula: H2C=CHCH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - A8378

包装
1, 5, 10, 25 g in poly bottle

Sigma Aldrich - 05960

Other Notes
Inhibitor of: glutamate decarboxylases, uptake of leucine, uptake of methionine and uptake of proline1