7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-trien-12-one

• ChemBase ID: 296999
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1[nH]c2c(c3c(s2)CCC3)c(=O)n1
• Canonical SMILES: O=c1nc[nH]c2c1c1CCCc1s2
• InChI: InChI=1S/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
• InChIKey: MZAZSAHKQBGEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),10-trien-12-one
• IUPAC Traditional name: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),10-trien-12-one
• Synonyms: 3,5,6,7-Tetrahydro-4H-cyclopenta[b]thieno[2,3-d]pyrimidin-4-one; 3,5,6,7-四氢-4H-环戊基[b]噻吩[2,3-d]嘧啶-4-酮

Database IDs

• CAS Number: 14346-25-9
• MDL Number: MFCD00464834
• PubChem SID: 180682530
• PubChem CID: 203420

CALCULATED PROPERTIES

• Acid pKa: 10.053627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.328904
• LogD (pH = 7.4): 2.3280003
• Log P: 2.3289156
• Molar Refractivity: 51.551 cm^3
• Polarizability: 18.54402 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%