7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-ylmethanol

• ChemBase ID: 10063
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c12c(n3c(s1)nc(c3)CO)cccc2
• Canonical SMILES: OCc1cn2c(n1)sc1c2cccc1
• InChI: InChI=1S/C10H8N2OS/c13-6-7-5-12-8-3-1-2-4-9(8)14-10(12)11-7/h1-5,13H,6H2
• InChIKey: CKPKCVPIDQOXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114095-02-2
• MDL Number: MFCD00203010
• PubChem SID: 160973370
• PubChem CID: 2736621

CALCULATED PROPERTIES

• Acid pKa: 14.097984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3242315
• LogD (pH = 7.4): 1.3278536
• Log P: 1.3279
• Molar Refractivity: 65.9179 cm^3
• Polarizability: 21.934484 Å^3
• Polar Surface Area: 37.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false