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CAS 1000160-74-6 2-(benzo[b]thiophen-7-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1000160-74-6

2-(benzo[b]thiophen-7-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1000160-74-6
  • Purity/Analytical Methods: >99.0%
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1000160-74-6 / 2-(1-benzothiophen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1000160-74-6 | 2-(Benzo[b]thiophen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-(1-benzothiophen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1000160-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000160-74-6
Multi CAS
No
Molecular Formula
C14H17BO2S
Molecular Weight
260.200000
Exact Mass
260.104231
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)C=CS3
InChI
InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-7-5-6-10-8-9-18-12(10)11/h5-9H,1-4H3
InChIKey
PNPHOIZEFCAWEB-UHFFFAOYSA-N
Synonyms
1000160-74-6 2-(Benzo[b]thiophen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-(1-benzothiophen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-benzo[b]thiophen-7-yl-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane MFCD16995819

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
77.54
TPSA
18.46

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.03

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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