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CAS 1119899-50-1 (5-cyano-4-methylthiophen-2-yl)boronic acid molecular structure lightbox
CAS RN: 1119899-50-1

(5-cyano-4-methylthiophen-2-yl)boronic acid

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Batchno.20250913 100mg Out of stock Inquiry
Batchno.20251117 250mg Out of stock Inquiry
  • Product code: starshine_CAS1119899-50-1
  • Purity/Analytical Methods: >99.0%
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1119899-50-1 / (5-cyano-4-methylthiophen-2-yl)boronic acid

(5-Cyano-4-methylthiophen-2-yl)boronic acid | 5-CYANO-4-METHYLTHIOPHENE-2-BORONIC ACID | MFCD12546494

Standard CAS: 1119899-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1119899-50-1
Multi CAS
No
Molecular Formula
C6H6BNO2S
Molecular Weight
167.000000
Exact Mass
167.021230
SMILES
B(C1=CC(=C(S1)C#N)C)(O)O
InChI
InChI=1S/C6H6BNO2S/c1-4-2-6(7(9)10)11-5(4)3-8/h2,9-10H,1H3
InChIKey
GTCXNUVYZCKGCH-UHFFFAOYSA-N
Synonyms
(5-Cyano-4-methylthiophen-2-yl)boronic acid 5-CYANO-4-METHYLTHIOPHENE-2-BORONIC ACID MFCD12546494 SCHEMBL3969844 DTXSID20675153

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.6
TPSA
64.25

LogP / Solubility

WLOGP
-0.39
MLOGP
-0.35
XLogP3
-0.39
Consensus LogP
-0.38
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very 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)
-4.02

Drug-likeness / Medicinal Chemistry

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

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