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

• ChemBase ID: 120555
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c12c(c3c(s1)CCCC3)c(ncn2)Cl
• Canonical SMILES: Clc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2
• InChIKey: PRNJDUCSVXTOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine; 4-Chloro-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine; 4-Chloro-5,6,7,8-tetrahydro-1-benzothieno[2,3-d]pyrimidine; 4-氯-5,6,7,8-四氢-1-苯并噻吩[2,3-d]嘧啶

Database IDs

• CAS Number: 40493-18-3
• MDL Number: MFCD00463624
• PubChem SID: 162214908
• PubChem CID: 699515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7021368
• LogD (pH = 7.4): 3.7021377
• Log P: 3.7021377
• Molar Refractivity: 59.3014 cm^3
• Polarizability: 22.493408 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C; 95-96°C
• Hydrophobicity(logP): 3.189

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%