CAS RN: 63857-00-1
3-CHLORO-2,4-TRIMETHYLENENGLUTACONDIANIL HYDROCHLORIDE
- Product code: SSC-173642
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
63857-00-1 / N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline;hydrochloride
Basic Information
CAS
63857-00-1
Multi CAS
Yes
Molecular Formula
C20H20CL2N2
Molecular Weight
359.300000
Exact Mass
358.100354
InChI
InChI=1S/C20H19ClN2.ClH/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;/h1-6,10-15,22H,7-9H2;1H/b16-14+,23-15?;
InChIKey
VFKQWKQWRNVXTA-JLTRPUCESA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
106.72
TPSA
24.39
LogP / Solubility
WLOGP
6.48
MLOGP
5.72
XLogP3
6.48
Consensus LogP
6.23
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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