2-({2-[(3-aminobut-2-enoyl)oxy]ethyl}sulfanyl)ethyl 3-aminobut-2-enoate

• ChemBase ID: 140393
• Molecular Formular: C12H20N2O4S
• Molecular Mass: 288.3632
• Monoisotopic Mass: 288.11437813
• SMILES: C/C(=C/C(=O)OCCSCCOC(=O)/C=C(/N)\C)/N
• Canonical SMILES: O=C(/C=C(\N)/C)OCCSCCOC(=O)/C=C(/N)\C
• InChI: InChI=1S/C12H20N2O4S/c1-9(13)7-11(15)17-3-5-19-6-4-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3
• InChIKey: GZVBGWRBVGVPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3-aminobut-2-enoyl)oxy]ethyl}sulfanyl)ethyl 3-aminobut-2-enoate
• IUPAC Traditional name: 2-({2-[(3-aminobut-2-enoyl)oxy]ethyl}sulfanyl)ethyl 3-aminobut-2-enoate
• Synonyms: 3-Thia-1,5-pentanediol bis(3-aminocrotonate); Thiodiglycol bis(3-aminocrotonate); 3-硫杂-1,5-戊二醇双(3-氨基巴豆酸酯); 硫二甘醇双(3-氨基巴豆酸酯)

Database IDs

• CAS Number: 13560-49-1
• EC Number: 236-946-8
• MDL Number: MFCD00071558
• PubChem SID: 162234637
• PubChem CID: 6437822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19238788
• LogD (pH = 7.4): -0.12588164
• Log P: -0.12499988
• Molar Refractivity: 78.3897 cm^3
• Polarizability: 29.265974 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88.0-90.0 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96.0-100.3% (w/w) (T)
• Grade: Lonza quality
• Impurities: ≤0.50% water
• Empirical Formula (Hill Notation): C12H20N2O4S

DETAILS

Sigma Aldrich - 691178

Packaging
1 kg in poly bottle
5 kg in fiber drum