![CAS 272107-22-9 8-chloro-3,10-dibromo-5,6-dihydro-11H-benzo[5,6]cycloheptal[1,2-b]pyridin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/272107-22-9.gif)
CAS RN: 272107-22-9
8-chloro-3,10-dibromo-5,6-dihydro-11H-benzo[5,6]cycloheptal[1,2-b]pyridin
- Product code: SSC-126114
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 |
272107-22-9 / 6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Basic Information
CAS
272107-22-9
Multi CAS
No
Molecular Formula
C14H10Br2ClN
Molecular Weight
387.490000
Exact Mass
386.884800
InChI
InChI=1S/C14H10Br2ClN/c15-10-3-9-2-1-8-4-11(17)5-13(16)12(8)6-14(9)18-7-10/h3-5,7H,1-2,6H2
InChIKey
MLUVTRZDSIHGAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.21
H-bond acceptors
1
Molar refractivity
81.3
TPSA
12.89
LogP / Solubility
WLOGP
4.95
MLOGP
4.38
XLogP3
5.1
Consensus LogP
4.81
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.29
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)
-1.57
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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