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CAS 1109284-49-2 METHYL 5-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)THIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 1109284-49-2

METHYL 5-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)THIOPHENE-2-CARBOXYLATE

  • Product code: SSC-011845
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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 1109284-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1109284-49-2 / methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

methyl 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate | RefChem:817140 | 893-382-0

Standard CAS: 1109284-49-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1109284-49-2
Multi CAS
No
Molecular Formula
C13H19BO4S
Molecular Weight
282.200000
Exact Mass
282.109710
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(SC(=C2)C(=O)OC)C
InChI
InChI=1S/C13H19BO4S/c1-8-9(7-10(19-8)11(15)16-6)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3
InChIKey
HRMDSSJQNZPJAT-UHFFFAOYSA-N
Synonyms
methyl 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate RefChem:817140 893-382-0 Methyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate MFCD18427556

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
76.11
TPSA
44.76

LogP / Solubility

WLOGP
2.14
MLOGP
1.9
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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