5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoic acid

• ChemBase ID: 10813
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: C1(=O)NC2C(N1)CSC2CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC1SCC2C1NC(=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)
• InChIKey: YBJHBAHKTGYVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoic acid
• IUPAC Traditional name: -(+)-biotin
• Synonyms: 5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid; D(+)-Biotin

Database IDs

• CAS Number: 58-85-5
• MDL Number: MFCD00128981; MFCD00005541
• PubChem SID: 160974120
• PubChem CID: 253

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%