7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),5,8,10-tetraen-11-amine

• ChemBase ID: 34853
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c12=NCCn1c1c(s2)ccc(c1)N
• Canonical SMILES: Nc1cc2c(cc1)sc1=NCCn21
• InChI: InChI=1S/C9H9N3S/c10-6-1-2-8-7(5-6)12-4-3-11-9(12)13-8/h1-2,5H,3-4,10H2
• InChIKey: HJCGGAYYNMECPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),5,8,10-tetraen-11-amine; 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),5,8,10-tetraen-11-amine; 7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraen-11-amine
• IUPAC Traditional name: 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),5,8,10-tetraen-11-amine; 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),5,8,10-tetraen-11-amine; 7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraen-11-amine
• Synonyms: 2,3-Dihydroimidazo[2,1-b][1,3]benzothiazol-6-amine; 2,3-dihydrobenzo[d]imidazo[2,1-b]thiazol-6-amine

Database IDs

• CAS Number: 78291-99-3
• MDL Number: MFCD00044717
• PubChem SID: 160998160
• PubChem CID: 658687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3667375
• LogD (pH = 7.4): 1.3959492
• Log P: 1.3963339
• Molar Refractivity: 56.6275 cm^3
• Polarizability: 20.446054 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%