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CAS 1018953-88-2 2-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-c]pyridine molecular structure lightbox
CAS RN: 1018953-88-2

2-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-c]pyridine

  • Product code: SSC-002950
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1018953-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Shanghai Inquiry

1018953-88-2 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-c]pyridine

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-c]pyridine | MFCD15143422 | Thieno[3,2-C]pyridine-2-boronic acid pinacol ester

Standard CAS: 1018953-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1018953-88-2
Multi CAS
No
Molecular Formula
C13H16BNO2S
Molecular Weight
261.200000
Exact Mass
261.099480
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(S2)C=CN=C3
InChI
InChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)11-7-9-8-15-6-5-10(9)18-11/h5-8H,1-4H3
InChIKey
VIMBSAWFKJOJKT-UHFFFAOYSA-N
Synonyms
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-c]pyridine MFCD15143422 Thieno[3,2-C]pyridine-2-boronic acid pinacol ester 2-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-thieno[3,2-c]pyridine Thieno[3,2-c]pyridine, 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75.34
TPSA
31.35

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

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

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