CAS RN: 1310383-30-2
3-(Methoxycarbonyl)thiophene-2-boronic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1310383-30-2
- Purity/Analytical Methods: >99.0%
1310383-30-2 / (3-methoxycarbonylthiophen-2-yl)boronic acid
Basic Information
CAS
1310383-30-2
Multi CAS
No
Molecular Formula
C6H7BO4S
Molecular Weight
186.000000
Exact Mass
186.015810
SMILES
B(C1=C(C=CS1)C(=O)OC)(O)O
InChI
InChI=1S/C6H7BO4S/c1-11-6(8)4-2-3-12-5(4)7(9)10/h2-3,9-10H,1H3
InChIKey
OCLHCOLQTGDYLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
45.48
TPSA
66.76
LogP / Solubility
WLOGP
-0.79
MLOGP
-0.69
XLogP3
-0.79
Consensus LogP
-0.76
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
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)
-4.41
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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