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CAS 1040281-84-2 2-(4-Chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1040281-84-2

2-(4-Chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Product code: SSC-005795
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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: 1g
  • 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 1040281-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1040281-84-2 / 2-(4-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-Chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | DTXSID30718429 | 2-(4-Chloro-2-thienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1040281-84-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1040281-84-2
Multi CAS
Yes
Molecular Formula
C10H14BClO2S
Molecular Weight
244.550000
Exact Mass
244.049609
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CS2)Cl
InChI
InChI=1S/C10H14BClO2S/c1-9(2)10(3,4)14-11(13-9)8-5-7(12)6-15-8/h5-6H,1-4H3
InChIKey
FQPQQVUHQXLKDP-UHFFFAOYSA-N
Synonyms
2-(4-Chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane DTXSID30718429 2-(4-Chloro-2-thienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane RefChem:457436 DTXCID40669175

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.05
TPSA
18.46

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Signal
Warning
GHS Hazard Statements
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] H313 (100%): May be harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P301+P317, and P302+P317

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