4-[(3-aminobut-2-enoyl)oxy]butyl 3-aminobut-2-enoate

• ChemBase ID: 137799
• Molecular Formular: C12H20N2O4
• Molecular Mass: 256.2982
• Monoisotopic Mass: 256.14230713
• SMILES: C/C(=C/C(=O)OCCCCOC(=O)/C=C(/N)\C)/N
• Canonical SMILES: O=C(/C=C(\N)/C)OCCCCOC(=O)/C=C(/N)\C
• InChI: InChI=1S/C12H20N2O4/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3
• InChIKey: DFUXQARZEWMFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-aminobut-2-enoyl)oxy]butyl 3-aminobut-2-enoate
• IUPAC Traditional name: 4-[(3-aminobut-2-enoyl)oxy]butyl 3-aminobut-2-enoate
• Synonyms: 1,4-Butylenglycolbis(3-aminocrotonate); 1,4-Butanediol bis(3-aminocrotonate); 双(3-氨基巴豆酸)-1,4-丁二酯; 1,4-丁二醇双(3-氨基丁烯酸酯)

Database IDs

• CAS Number: 14205-47-1
• EC Number: 238-059-1
• MDL Number: MFCD00059862
• PubChem SID: 162232060; 24864875
• PubChem CID: 22186498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14777474
• LogD (pH = 7.4): -0.081243284
• Log P: -0.08036118
• Molar Refractivity: 70.5706 cm^3
• Polarizability: 26.19838 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to yellow powder
• Melting Point: 146.0-150.0 °C; 147-150 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96.0-100.3% (w/w) (T); 98%
• Grade: Lonza quality
• Linear Formula: [CH3C(NH2)=CHCO2CH2CH2-]2

DETAILS

Sigma Aldrich - 689211

Packaging
1 kg in poly bottle
5 kg in fiber drum