CAS RN: 1403991-85-4
1-(4-bromo-2-hydroxyphenyl)-2-(2,5-dibromophenyl)ethan-1-one
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-051020
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1403991-85-4 / 1-(4-bromo-2-hydroxyphenyl)-2-(2,5-dibromophenyl)ethanone
Basic Information
CAS
1403991-85-4
Multi CAS
No
Molecular Formula
C14H9Br3O2
Molecular Weight
448.930000
Exact Mass
447.813220
SMILES
C1=CC(=C(C=C1Br)O)C(=O)CC2=C(C=CC(=C2)Br)Br
InChI
InChI=1S/C14H9Br3O2/c15-9-2-4-12(17)8(5-9)6-13(18)11-3-1-10(16)7-14(11)19/h1-5,7,19H,6H2
InChIKey
PRKVOZSIFWDNAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.68
TPSA
37.3
LogP / Solubility
WLOGP
5.11
MLOGP
4.52
XLogP3
5.5
Consensus LogP
5.04
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.18
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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