11-(chloromethyl)-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaen-13-one

• ChemBase ID: 230947
• Molecular Formular: C11H7ClN2OS
• Molecular Mass: 250.70408
• Monoisotopic Mass: 249.99676153
• SMILES: n12c(nc(cc1=O)CCl)sc1c2cccc1
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc1c2cccc1
• InChI: InChI=1S/C11H7ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h1-5H,6H2
• InChIKey: JUDOZXZVWBCGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(chloromethyl)-8-thia-1,10-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-13-one
• IUPAC Traditional name: 11-(chloromethyl)-8-thia-1,10-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-13-one
• Synonyms: 2-Chloromethyl-9-thia-1,4a-diaza-fluoren-4-one

Database IDs

• CAS Number: 62773-11-9
• MDL Number: MFCD06334920
• PubChem SID: 164286857
• PubChem CID: 2111478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6608634
• LogD (pH = 7.4): 2.6608634
• Log P: 2.6608634
• Molar Refractivity: 66.2243 cm^3
• Polarizability: 24.66383 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%