(2E)-4-(dimethylamino)but-2-enoic acid

• ChemBase ID: 53425
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C(=O)(/C=C/CN(C)C)O
• Canonical SMILES: CN(C/C=C/C(=O)O)C
• InChI: InChI=1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+
• InChIKey: ITGIYLMMAABTHC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(dimethylamino)but-2-enoic acid
• IUPAC Traditional name: (2E)-4-(dimethylamino)but-2-enoic acid
• Synonyms: (2E)-4-(Dimethylamino)but-2-enoic acid

Database IDs

• CAS Number: 98548-82-4; 1130155-48-4
• MDL Number: MFCD08056379
• PubChem SID: 162058188
• PubChem CID: 14805664

CALCULATED PROPERTIES

• Acid pKa: 4.7334747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4276114
• LogD (pH = 7.4): -2.380049
• Log P: -2.3762531
• Molar Refractivity: 36.4664 cm^3
• Polarizability: 13.588985 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%