3-Chloro-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene

HCID 290237

Notes Reactions

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Basic information

CAS: 81765-97-1
Standard SMILES: Cc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIKey: VBBUCJFANWYVMU-UHFFFAOYSA-N
Molecular formula: C11H11ClN2S
Average molar mass: 238.74 g/mol
Monoisotopic mass: 238.0331472

Names & identifiers

Preferred name: 3-Chloro-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene
IUPAC: 4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
English name: 4-Chloro-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
Molecular formula: C11H11ClN2S
Molecular weight: 238.74

Names & synonyms

3-chloro-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene3-chloro-5-methyl-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2,4,6-tetraeneRefChem:500201838-305-381765-97-14-chloro-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine4-Chloro-2-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine4-chloro-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidineMFCD00458475[1]Benzothieno[2,3-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-2-methyl-4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidineF0307-0219

Show more names

AKOS 92583IFLAB-BB F0307-0219[1]BENZOTHIENO[2,3-D]PYRIMIDINE, 4-CHLORO-5,6,7,8-TETRAHYDRO-2-METHYL-4-Chloro-2-Methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyriMidine, 96%

NSC153328SCHEMBL1368324VBBUCJFANWYVMU-UHFFFAOYSA-NDTXSID901002193SMSSF-0043797BBL001762SBB077994STK279723

Database identifiers

CAS: 81765-97-1
PubChem CID: 290237
DTXSID: DTXSID901002193
EC Number: 838-305-3

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 251

Physicochemical properties

Melting point: 94 °C · 94 °C
Density: 1.367 · 1.367±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.27 · 1.27±0.20(Predicted)
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
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-chloro-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine is a useful reactant for the synthesis of thieno[2,3-d]pyrimidines and furo[2,3-d]pyrimidines derivatives, for the use as c-Met inhibitiors as a potential antitumor agents.