12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraene

HCID 789817CAS 300816-22-2

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ncnc2sc3c(c12)CCC3
InChIKey: JKXJMJPJOYMQSK-UHFFFAOYSA-N
Molecular formula: C9H7ClN2S
Average molar mass: 210.68 g/mol
Monoisotopic mass: 210.0018469

Names & identifiers

Preferred name: 12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraene
IUPAC: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
English name: 4-CHLORO-6,7-DIHYDRO-5H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDINE
Molecular formula: C9H7ClN2S
Molecular weight: 210.68

Names & synonyms

4-chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene4-Chloro-6,7-dihydro-5H-cyclopenta(4,5)thieno(2,3-d)pyrimidine12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraeneRefChem:437329674-830-2300816-22-24-Chloro-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indeneMFCD0057240012-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene4-chloro-5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiopheneSCHEMBL11742

Show more names

AKOS B018703AKOS BBS-00004608BUTTPARK 99\57-79ART-CHEM-BB B0187035H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDINE, 4-CHLORO-6,7-DIHYDRO-4-Chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine,96%

DTXSID90355031JKXJMJPJOYMQSK-UHFFFAOYSA-NHMS1579D08ALBB-0323995H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine,4-chloro-6,7-dihydro-SBB031745STK838715AKOS000122278

Database identifiers

CAS: 300816-22-2
PubChem CID: 789817
DTXSID: DTXSID90355031
EC Number: 674-830-2
Nikkaji: J2.846.699D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 108 °C · 108 °C
Boiling point: 355.6 · 355.6±37.0 °C(Predicted)
Density: 1.499 · 1.499±0.06 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, sealed storage, away from moisture
pka: 0.82 · 0.82±0.20(Predicted)
Appearance: Light brown to brown Solid
CAS DataBase Reference: 300816 · 300816-22-2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.