CAS RN: 1107604-10-3
AKOS BRN-1179
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.20260206 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1107604-10-3
- Purity/Analytical Methods: >99.0%
1107604-10-3 / (3,5-dichloro-4-ethoxyphenyl)boronic acid
(3,5-Dichloro-4-ethoxyphenyl)boronic acid | 3,5-DICHLORO-4-ETHOXYPHENYLBORONIC ACID | 4-ETHOXY-3,5-DICHLOROPHENYLBORONIC ACID
Basic Information
CAS
1107604-10-3
Multi CAS
No
Molecular Formula
C8H9BCl2O3
Molecular Weight
234.870000
Exact Mass
234.002180
SMILES
B(C1=CC(=C(C(=C1)Cl)OCC)Cl)(O)O
InChI
InChI=1S/C8H9BCl2O3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4,12-13H,2H2,1H3
InChIKey
IZNJKZLGWKWHGT-UHFFFAOYSA-N
Synonyms
(3,5-Dichloro-4-ethoxyphenyl)boronic acid
3,5-DICHLORO-4-ETHOXYPHENYLBORONIC ACID
4-ETHOXY-3,5-DICHLOROPHENYLBORONIC ACID
AKOS BRN-1179
MFCD08701776
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.46
TPSA
49.69
LogP / Solubility
WLOGP
1.07
MLOGP
0.95
XLogP3
1.07
Consensus LogP
1.03
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.39
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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