CAS RN: 2225153-14-8
5-(Methylethylamino)thiophene-2-boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250812 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM890006
2225153-14-8 / [5-[ethyl(methyl)amino]thiophen-2-yl]boronic acid
Basic Information
CAS
2225153-14-8
Multi CAS
No
Molecular Formula
C7H12BNO2S
Molecular Weight
185.060000
Exact Mass
185.068180
SMILES
B(C1=CC=C(S1)N(C)CC)(O)O
InChI
InChI=1S/C7H12BNO2S/c1-3-9(2)7-5-4-6(12-7)8(10)11/h4-5,10-11H,3H2,1-2H3
InChIKey
GSYOTCUSTSAXJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.09
TPSA
43.7
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.1
XLogP3
-0.12
Consensus LogP
-0.11
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.13
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)
-3.93
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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