3-chloro-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 232913
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c12c(c3c(s1)CC(CC3)C)c(ncn2)Cl
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)ncn1
• InChI: InChI=1S/C11H11ClN2S/c1-6-2-3-7-8(4-6)15-11-9(7)10(12)13-5-14-11/h5-6H,2-4H2,1H3
• InChIKey: ZSDWARZBRRSRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-Chloro-7-methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine; 4-chloro-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 137438-23-4
• MDL Number: MFCD02333821
• PubChem SID: 164288823
• PubChem CID: 2790841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9891558
• LogD (pH = 7.4): 3.989157
• Log P: 3.989157
• Molar Refractivity: 63.85 cm^3
• Polarizability: 24.328428 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113°C; 119 - 121°C
• Hydrophobicity(logP): 3.708

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%