5-[(3aS,4S,6aR)-2-oxo-hexahydro(6,6-2H2)-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase ID: 140022
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
• Canonical SMILES: OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
• InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro(6,6-^2H₂)-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-tetrahydro(6,6-^2H₂)-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• Synonyms: D-Biotin-d2-(ring-6,6-d2); Bios II-(ring-6,6-d2); Coenzyme R-(ring-6,6-d2); Vitamin B7-(ring-6,6-d2); Vitamin H-(ring-6,6-d2); Biotin-(ring-6,6-d2); Bios II（环-6,6-d2）; D-生物素-d2（环-6,6-d2）; 维生素 B7（环-6,6-d2）; 维生素 H（环-6,6-d2）; 辅酶 R（环-6,6-d2）; 生物素-环-6,6-d2

Database IDs

• MDL Number: MFCD11656103
• PubChem SID: 162234267
• PubChem CID: 60145986

CALCULATED PROPERTIES

• Acid pKa: 4.4043164
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8081781
• LogD (pH = 7.4): -2.5652478
• Log P: 0.31942365
• Molar Refractivity: 60.0509 cm^3
• Polarizability: 23.702663 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233 °C(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 246.30 by atom % calculation
• Empirical Formula (Hill Notation): C10D2H14N2O3S

DETAILS

Sigma Aldrich - 705268

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.