CAS RN: 1704080-14-7
(3-chloro-4-(3-(diMethylaMino)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.20251128 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704080-14-7
- Purity/Analytical Methods: >99.0%
1704080-14-7 / [3-chloro-4-[3-(dimethylamino)propoxy]phenyl]boronic acid
Basic Information
CAS
1704080-14-7
Multi CAS
No
Molecular Formula
C11H17BClNO3
Molecular Weight
257.520000
Exact Mass
257.099001
SMILES
B(C1=CC(=C(C=C1)OCCCN(C)C)Cl)(O)O
InChI
InChI=1S/C11H17BClNO3/c1-14(2)6-3-7-17-11-5-4-9(12(15)16)8-10(11)13/h4-5,8,15-16H,3,6-7H2,1-2H3
InChIKey
IPYZSSZIZVPAPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.94
TPSA
52.93
LogP / Solubility
WLOGP
0.35
MLOGP
0.32
XLogP3
0.35
Consensus LogP
0.34
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.34
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)
-4.04
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
Customers Also Viewed
-
(4-chloro-3-(4-oxopiperidine-1-carbonyl)phenyl)boronic acid
- CAS RN: 1704080-21-6
- Product Code: starshine_CAS1704080-21-6
- Purity/Analytical method: >99.0%
-
(3-chloro-4-(3-fluoropropoxy)phenyl)boronic acid
- CAS RN: 1704080-24-9
- Product Code: starshine_CAS1704080-24-9
- Purity/Analytical method: >99.0%
-
(4-chloro-3-(4-hydroxypiperidine-1-carbonyl)phenyl)boronic acid
- CAS RN: 1704080-30-7
- Product Code: starshine_CAS1704080-30-7
- Purity/Analytical method: >99.0%
-
(4-fluoro-3-(4-hydroxypiperidine-1-carbonyl)phenyl)boronic acid
- CAS RN: 1704080-43-2
- Product Code: starshine_CAS1704080-43-2
- Purity/Analytical method: >99.0%
-
(4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-chlorophenyl)boronic acid
- CAS RN: 1704080-55-6
- Product Code: starshine_CAS1704080-55-6
- Purity/Analytical method: >99.0%
-
(2-Methoxy-5-((4-Methylpiperazin-1-yl)sulfonyl)phenyl)boronic acid
- CAS RN: 1704080-61-4
- Product Code: SSC-074975
![CAS 1704080-55-6 (4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-chlorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82727433.gif)
