![CAS 1378390-29-4 3-(2-bromoacetyl)-10,11-dihydro-5H-Benzo[d]naphtho[2,3-b]pyran-8(9H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1378390-29-4.gif)
CAS RN: 1378390-29-4
3-(2-bromoacetyl)-10,11-dihydro-5H-Benzo[d]naphtho[2,3-b]pyran-8(9H)-one
- Product code: SSC-047470
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 | Shanghai | Inquiry |
1378390-29-4 / 3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
Basic Information
CAS
1378390-29-4
Multi CAS
No
Molecular Formula
C19H15BrO3
Molecular Weight
371.200000
Exact Mass
370.020460
SMILES
C1CC2=CC3=C(C=C2C(=O)C1)OCC4=C3C=CC(=C4)C(=O)CBr
InChI
InChI=1S/C19H15BrO3/c20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21/h4-8H,1-3,9-10H2
InChIKey
NEADWTKOYDYIHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
91.6
TPSA
43.37
LogP / Solubility
WLOGP
4.34
MLOGP
3.84
XLogP3
3.7
Consensus LogP
3.96
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
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
Yes
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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