2,3-dihydroxy-N,N'-bis(prop-2-en-1-yl)butanediamide

• ChemBase ID: 103174
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: OC(C(O)C(=O)NCC=C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)C(C(C(=O)NCC=C)O)O
• InChI: InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)
• InChIKey: ZRKLEAHGBNDKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-N,N'-bis(prop-2-en-1-yl)butanediamide
• IUPAC Traditional name: 2,3-dihydroxy-N,N'-bis(prop-2-en-1-yl)butanediamide
• Synonyms: N,N'-DIALLYLTARTIARDIAMIDE; N,N'-Diallyltartramide; DATD; N,N'-DIALLYLTARTARDIAMIDE

Database IDs

• CAS Number: 58477-85-3; 28843-34-7
• EC Number: 261-277-3
• PubChem SID: 162090694
• PubChem CID: 98486

CALCULATED PROPERTIES

• Acid pKa: 11.680951
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5328336
• LogD (pH = 7.4): -1.5328561
• Log P: -1.5328333
• Molar Refractivity: 57.9766 cm^3
• Polarizability: 22.403265 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05225452

MP Biomedicals Rare Chemical collection