CAS RN: 855991-71-8
9-CHLORO-3,4-DIHYDRO-2H-1,5-BENZODIOXEPINE-7-CARBOXYLIC ACID
- Product code: SSC-194060
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 | Shenzhen | Inquiry |
855991-71-8 / 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
Basic Information
CAS
855991-71-8
Multi CAS
No
Molecular Formula
C10H9CLO4
Molecular Weight
228.630000
Exact Mass
228.018937
InChI
InChI=1S/C10H9ClO4/c11-7-4-6(10(12)13)5-8-9(7)15-3-1-2-14-8/h4-5H,1-3H2,(H,12,13)
InChIKey
YRBNNMVMXYLCSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.02
TPSA
55.76
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
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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