CAS RN: 1704096-89-8
(3-chloro-4-(3-(cyclopropylaMino)propoxy)phenyl)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.20250528 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704096-89-8
- Purity/Analytical Methods: >99.0%
1704096-89-8 / [3-chloro-4-[3-(cyclopropylamino)propoxy]phenyl]boronic acid
Basic Information
CAS
1704096-89-8
Multi CAS
No
Molecular Formula
C12H17BClNO3
Molecular Weight
269.530000
Exact Mass
269.099001
SMILES
B(C1=CC(=C(C=C1)OCCCNC2CC2)Cl)(O)O
InChI
InChI=1S/C12H17BClNO3/c14-11-8-9(13(16)17)2-5-12(11)18-7-1-6-15-10-3-4-10/h2,5,8,10,15-17H,1,3-4,6-7H2
InChIKey
OQXVBJATEULLPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.41
TPSA
61.72
LogP / Solubility
WLOGP
0.54
MLOGP
0.48
XLogP3
0.54
Consensus LogP
0.52
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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