CAS RN: 1351859-39-6
3-Bromo-5-methylthiophene-2-boronic acid
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1351859-39-6
- Purity/Analytical Methods: >99.0%
1351859-39-6 / (3-bromo-5-methylthiophen-2-yl)boronic acid
Basic Information
CAS
1351859-39-6
Multi CAS
No
Molecular Formula
C5H6BBrO2S
Molecular Weight
220.880000
Exact Mass
219.936490
SMILES
B(C1=C(C=C(S1)C)Br)(O)O
InChI
InChI=1S/C5H6BBrO2S/c1-3-2-4(7)5(10-3)6(8)9/h2,8-9H,1H3
InChIKey
MJENRTSJWSKNLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.58
TPSA
40.46
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.71
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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