CAS RN: 1392407-74-7
(3-(pent-4-ynamido)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260604 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1392407-74-7
- Purity/Analytical Methods: >99.0%
1392407-74-7 / [3-(pent-4-ynoylamino)phenyl]boronic acid
Basic Information
CAS
1392407-74-7
Multi CAS
No
Molecular Formula
C11H12BNO3
Molecular Weight
217.030000
Exact Mass
217.091023
SMILES
B(C1=CC(=CC=C1)NC(=O)CCC#C)(O)O
InChI
InChI=1S/C11H12BNO3/c1-2-3-7-11(14)13-10-6-4-5-9(8-10)12(15)16/h1,4-6,8,15-16H,3,7H2,(H,13,14)
InChIKey
IRSBVOCSDOYNOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
62.96
TPSA
69.56
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.25
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-4.24
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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