4-aminobut-2-enoic acid

• ChemBase ID: 105301
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: NC/C=C/C(=O)O
• Canonical SMILES: NC/C=C/C(=O)O
• InChI: InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)
• InChIKey: FMKJUUQOYOHLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobut-2-enoic acid
• IUPAC Traditional name: 4-aminobut-2-enoic acid
• Synonyms: trans-4-Aminocrotonic acid; TACA; (E)-4-Amino-2-butenoic acid; E-4-Amino-2-butenoic acid; trans-4-AMINOCROTONIC ACID

Database IDs

• CAS Number: 38090-53-8
• MDL Number: MFCD00673818
• PubChem SID: 162093620; 24278194
• PubChem CID: 5310987

CALCULATED PROPERTIES

• Acid pKa: 4.5384545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7671223
• LogD (pH = 7.4): -2.7327485
• Log P: -2.7321568
• Molar Refractivity: 26.3971 cm^3
• Polarizability: 9.92792 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C4H7NO2

DETAILS

MP Biomedicals - 02159695

Potent bicuculline-sensitive GABA agonist and GABA uptake inhibitor.

Sigma Aldrich - T1694

Biochem/physiol Actions
Potent GABAc receptor agonist.