6-hydroxy-2-phenyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one

• ChemBase ID: 133993
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1ccc(cc1)N1C(=O)C2CC(CN2C1=S)O
• Canonical SMILES: OC1CN2C(C1)C(=O)N(C2=S)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2
• InChIKey: FVSSRXSXSBLAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-phenyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one
• IUPAC Traditional name: 6-hydroxy-2-phenyl-3-sulfanylidene-tetrahydropyrrolo[1,2-c]imidazolidin-1-one
• Synonyms: PTH-4-hydroxyproline

Database IDs

• CAS Number: 81703-65-3
• MDL Number: MFCD00056896
• PubChem SID: 24898133; 162228270
• PubChem CID: 585587

CALCULATED PROPERTIES

• Acid pKa: 12.74364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0150158
• LogD (pH = 7.4): 1.0150138
• Log P: 1.0150158
• Molar Refractivity: 67.2122 cm^3
• Polarizability: 26.314928 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds