but-2-enediamide

• ChemBase ID: 109104
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: NC(=O)/C=C/C(=O)N
• Canonical SMILES: NC(=O)/C=C/C(=O)N
• InChI: InChI=1S/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)
• InChIKey: BSSNZUFKXJJCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enediamide; (2E)-but-2-enediamide
• IUPAC Traditional name: but-2-enediamide; 2-butenediamide, (E)-
• Synonyms: FUMARAMIDE; Fumaramide; 富马酰胺

Database IDs

• CAS Number: 627-64-5
• EC Number: 211-007-5
• MDL Number: MFCD00025527
• Beilstein Number: 1721338
• PubChem SID: 162094506
• PubChem CID: 446408

CALCULATED PROPERTIES

• Acid pKa: 15.741131
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6548008
• LogD (pH = 7.4): -1.6547996
• Log P: -1.6547996
• Molar Refractivity: 28.2514 cm^3
• Polarizability: 10.363401 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 266°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05209870

MP Biomedicals Rare Chemical collection