CAS RN: 1158984-92-9
2-Thiopheneboronic acid MIDA ester
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1158984-92-9
- Purity/Analytical Methods: >99.0%
1158984-92-9 / 5-methyl-1-thiophen-2-yl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
2-Thiopheneboronic acid MIDA ester | 6-Methyl-2-(thiophen-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione | SCHEMBL13369974
Basic Information
CAS
1158984-92-9
Multi CAS
Yes
Molecular Formula
C9H10BNO4S
Molecular Weight
239.060000
Exact Mass
239.042359
SMILES
[B-]12([N+](CC(=O)O1)(CC(=O)O2)C)C3=CC=CS3
InChI
InChI=1S/C9H10BNO4S/c1-11-5-8(12)14-10(11,15-9(13)6-11)7-3-2-4-16-7/h2-4H,5-6H2,1H3
InChIKey
FQBHBVFIFLJVGV-UHFFFAOYSA-N
Synonyms
2-Thiopheneboronic acid MIDA ester
6-Methyl-2-(thiophen-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
SCHEMBL13369974
DTXSID20678942
AKOS005166814
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
57.81
TPSA
52.6
LogP / Solubility
WLOGP
-0.55
MLOGP
-0.48
XLogP3
-0.55
Consensus LogP
-0.53
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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