![CAS 177093-58-2 3-[4-(BROMOMETHYL)PHENYL]-7-(DIETHYLAMIN molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177093-58-2.gif)
CAS RN: 177093-58-2
3-[4-(BROMOMETHYL)PHENYL]-7-(DIETHYLAMIN
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.20251005 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS177093-58-2
- Purity/Analytical Methods: >99.0%
177093-58-2 / 3-[4-(bromomethyl)phenyl]-7-(diethylamino)chromen-2-one
Basic Information
CAS
177093-58-2
Multi CAS
No
Molecular Formula
C20H20BrNO2
Molecular Weight
386.300000
Exact Mass
385.067740
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)CBr
InChI
InChI=1S/C20H20BrNO2/c1-3-22(4-2)17-10-9-16-11-18(20(23)24-19(16)12-17)15-7-5-14(13-21)6-8-15/h5-12H,3-4,13H2,1-2H3
InChIKey
WTCCANMBFQWZMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
104.11
TPSA
33.45
LogP / Solubility
WLOGP
5.2
MLOGP
4.6
XLogP3
5
Consensus LogP
4.93
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501
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