methyl 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate

• ChemBase ID: 131438
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
• Canonical SMILES: COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m0/s1
• InChIKey: BHEWJAXNLVWPSC-NRPADANISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate
• IUPAC Traditional name: methyl 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoate
• Synonyms: Biotin methyl ester

Database IDs

• CAS Number: 608-16-2
• MDL Number: MFCD00056901
• PubChem SID: 24892025; 162225716
• PubChem CID: 83871

CALCULATED PROPERTIES

• Acid pKa: 13.403976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46531767
• LogD (pH = 7.4): 0.4653173
• Log P: 0.4653177
• Molar Refractivity: 64.82 cm^3
• Polarizability: 25.773636 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: ~166.5 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C