CAS RN: 83391-21-3
1-(7-BENZYLIDENE-3-PHENYL-3,3A,4,5,6,7-HEXAHYDRO-INDAZOL-2-YL)-2-CHLORO-ETHANONE
- Product code: SSC-191231
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
83391-21-3 / 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-chloroethanone
Basic Information
CAS
83391-21-3
Multi CAS
Yes
Molecular Formula
C22H21CLN2O
Molecular Weight
364.900000
Exact Mass
364.134241
InChI
InChI=1S/C22H21ClN2O/c23-15-20(26)25-22(17-10-5-2-6-11-17)19-13-7-12-18(21(19)24-25)14-16-8-3-1-4-9-16/h1-6,8-11,14,19,22H,7,12-13,15H2
InChIKey
LFMKEGDIJBNAKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
105.94
TPSA
32.67
LogP / Solubility
WLOGP
5.05
MLOGP
4.46
XLogP3
4.7
Consensus LogP
4.74
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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