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CAS 17249-90-0 2,5-Dichloro-3-methylthiophene molecular structure lightbox
CAS RN: 17249-90-0

2,5-Dichloro-3-methylthiophene

  • Product code: SSC-075824
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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: 25g
  • Available purity: ＞97%
  • 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 17249-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

17249-90-0 / 2,5-dichloro-3-methylthiophene

Standard CAS: 17249-90-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17249-90-0
Multi CAS
No
Molecular Formula
C5H4Cl2S
Molecular Weight
167.060000
Exact Mass
165.941077
SMILES
CC1=C(SC(=C1)Cl)Cl
InChI
InChI=1S/C5H4Cl2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
InChIKey
BUWSFDLUTRHPBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
39.08
TPSA
28.2000

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.9
Consensus LogP
3.41
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

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)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (90.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, and P501

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