5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-3-one

• ChemBase ID: 35231
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: c12n(c3c(n1)cccc3)C(=O)CS2
• Canonical SMILES: O=C1CSc2n1c1ccccc1n2
• InChI: InChI=1S/C9H6N2OS/c12-8-5-13-9-10-6-3-1-2-4-7(6)11(8)9/h1-4H,5H2
• InChIKey: CFXICROPFOOZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-3-one; 5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one
• IUPAC Traditional name: 5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-3-one; 5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one
• Synonyms: Benzo[4,5]imidazo[2,1-b]thiazol-3-one; Thiazolo[2,3-b]benzimidazole-3(2H)-one; [1,3]Thiazolo[3,2-a]benzimidazol-3(2H)-one; 苯并[4,5]咪唑并[2,1-b]噻唑-3-酮; 噻唑并[2,3-b]苯并咪唑-3(2H)-酮

Database IDs

• CAS Number: 3042-01-1
• MDL Number: MFCD00179328
• PubChem SID: 160998538; 24878028
• PubChem CID: 234934

CALCULATED PROPERTIES

• Acid pKa: 10.43993
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2817702
• LogD (pH = 7.4): 1.2813799
• Log P: 1.2817754
• Molar Refractivity: 50.0595 cm^3
• Polarizability: 20.730482 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6N2OS

DETAILS

Sigma Aldrich - 534242

Packaging
25 g in glass bottle