9-thia-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1(14),2,10,12-tetraen-8-imine

• ChemBase ID: 156050
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: c1ccc2c(c1)c1=NCCCn1c(=N)s2
• Canonical SMILES: N=c1sc2ccccc2c2=NCCCn12
• InChI: InChI=1S/C11H11N3S/c12-11-14-7-3-6-13-10(14)8-4-1-2-5-9(8)15-11/h1-2,4-5,12H,3,6-7H2
• InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-thia-3,7-diazatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,10,12-tetraen-8-imine
• IUPAC Traditional name: 9-thia-3,7-diazatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,10,12-tetraen-8-imine
• Synonyms: 6H-6-Imino-(2,3,4,5-tetrahydropyrimido)[1,2-c]-[1,3]benzothiazine; PD 404,182

Database IDs

• CAS Number: 72596-74-8
• MDL Number: MFCD03788000
• PubChem SID: 24278629; 162250188
• PubChem CID: 6603967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5250369
• LogD (pH = 7.4): 2.086518
• Log P: 2.1015627
• Molar Refractivity: 74.1057 cm^3
• Polarizability: 23.708454 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ≥22 mg/mL; H2O: insoluble
• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H11N3S

DETAILS

Sigma Aldrich - P2742

Biochem/physiol Actions
Potential antibiotic of gram negative bacteria. KDO-8-P synthase inhibitor.