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

• ChemBase ID: 295318
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: C1C2C([C@@H](S1)CCCCC(=O)O)NC(=O)N2
• Canonical SMILES: OC(=O)CCCC[C@@H]1SCC2C1NC(=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-CRMOQAEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: 5-[(4S)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• Synonyms: Vitamin H; D-(+)-Biotin; D-(+)-生物素

Database IDs

• CAS Number: 58-85-5
• EC Number: 200-399-3
• MDL Number: MFCD00005541
• Beilstein Number: 86838
• Merck Index: 141231
• PubChem SID: 180680849
• PubChem CID: 6419877

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: 23.706692 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C
• Optical Rotation: +91 (c=1 in 0.1N NaOH)

Safety Information

• Storage Warning: Light Sensitive
• RTECS: XJ9088200
• TSCA Listed: 是

Product Information

• Purity: 98+%