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CAS 190788-58-0 4-(METHYLTHIO)PHENYLBORONIC ACID PINACOLATE molecular structure lightbox
CAS RN: 190788-58-0

4-(METHYLTHIO)PHENYLBORONIC ACID PINACOLATE

  • Product code: SSC-089302
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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: 5g
  • 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 190788-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

190788-58-0 / 4,4,5,5-tetramethyl-2-(4-methylsulfanylphenyl)-1,3,2-dioxaborolane

Standard CAS: 190788-58-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190788-58-0
Multi CAS
No
Molecular Formula
C13H19BO2S
Molecular Weight
250.200000
Exact Mass
250.119881
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)SC
InChI
InChI=1S/C13H19BO2S/c1-12(2)13(3,4)16-14(15-12)10-6-8-11(17-5)9-7-10/h6-9H,1-5H3
InChIKey
QECMXXYJBBIFRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.94
TPSA
18.46

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.71
Consensus LogP
2.6
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.32

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (97.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501 P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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