CAS RN: 96644-05-2
AKOS BBS-00006060
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-212075
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
96644-05-2 / 3-(4-bromophenyl)-7-hydroxychromen-4-one
Basic Information
CAS
96644-05-2
Multi CAS
No
Molecular Formula
C15H9BRO3
Molecular Weight
317.130000
Exact Mass
315.973510
InChI
InChI=1S/C15H9BrO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
InChIKey
NGCRKXKWFTUSKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.28
TPSA
50.44
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3.5
Consensus LogP
3.63
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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