![CAS 93416-98-9 3-BROMO-2,3-DIHYDRO-BENZO[H]CHROMEN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/93416-98-9.gif)
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 |
93416-98-9 / 3-bromo-2,3-dihydrobenzo[h]chromen-4-one
Basic Information
CAS
93416-98-9
Multi CAS
No
Molecular Formula
C13H9BRO2
Molecular Weight
277.110000
Exact Mass
275.978590
InChI
InChI=1S/C13H9BrO2/c14-11-7-16-13-9-4-2-1-3-8(9)5-6-10(13)12(11)15/h1-6,11H,7H2
InChIKey
CVSCKMZSGGTMSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.15
H-bond acceptors
2
Molar refractivity
66.49
TPSA
26.3
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.5
Consensus LogP
3.16
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
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
2
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