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CAS 108831-68-1 4-CHLORO-5,6-DIMETHYLTHIENO[2,3-D]PYRIMIDINE molecular structure lightbox
CAS RN: 108831-68-1

4-CHLORO-5,6-DIMETHYLTHIENO[2,3-D]PYRIMIDINE

  • Product code: SSC-010068
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108831-68-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

108831-68-1 / 4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine

4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine | DTXSID00302738 | 4-Chloro-5,6-dimethylthieno(2,3-d)pyrimidine

Standard CAS: 108831-68-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108831-68-1
Multi CAS
Yes
Molecular Formula
C8H7ClN2S
Molecular Weight
198.670000
Exact Mass
198.001847
SMILES
CC1=C(SC2=C1C(=NC=N2)Cl)C
InChI
InChI=1S/C8H7ClN2S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3
InChIKey
HYOBKTVPACQCBR-UHFFFAOYSA-N
Synonyms
4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine DTXSID00302738 4-Chloro-5,6-dimethylthieno(2,3-d)pyrimidine RefChem:291713 DTXCID00253872

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
51.9
TPSA
25.78

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
3.3
Consensus LogP
2.96
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral] 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]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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