3-{7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaen-4-yl}aniline

• ChemBase ID: 41461
• Molecular Formular: C15H11N3S
• Molecular Mass: 265.33294
• Monoisotopic Mass: 265.06736837
• SMILES: c12n(cc(n1)c1cc(N)ccc1)c1c(s2)cccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2n(c1)c1c(s2)cccc1
• InChI: InChI=1S/C15H11N3S/c16-11-5-3-4-10(8-11)12-9-18-13-6-1-2-7-14(13)19-15(18)17-12/h1-9H,16H2
• InChIKey: TXJSVMSRHVFBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaen-4-yl}aniline; 3-{7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-yl}aniline
• IUPAC Traditional name: 3-{7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaen-4-yl}aniline; 3-{7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-yl}aniline
• Synonyms: 3-Imidazo[2,1-b][1,3]benzothiazol-2-ylaniline

Database IDs

• CAS Number: 79890-07-6
• MDL Number: MFCD03791217
• PubChem SID: 162046224
• PubChem CID: 2763970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3031247
• LogD (pH = 7.4): 3.313072
• Log P: 3.3132
• Molar Refractivity: 89.0888 cm^3
• Polarizability: 31.648943 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%