CAS RN: 1005264-47-0
MX-69
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-001121
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1005264-47-0 / 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
MX-69 | RefChem:819679 | 890-378-0
Basic Information
CAS
1005264-47-0
Multi CAS
Yes
Molecular Formula
C27H26N2O4S
Molecular Weight
474.600000
Exact Mass
474.161328
SMILES
CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C5=CC=C(C=C5)C(=O)O)C
InChI
InChI=1S/C27H26N2O4S/c1-16-6-11-20(14-17(16)2)29-34(32,33)21-12-13-25-24(15-21)22-4-3-5-23(22)26(28-25)18-7-9-19(10-8-18)27(30)31/h3-4,6-15,22-23,26,28-29H,5H2,1-2H3,(H,30,31)
InChIKey
XCBONKHCCRJMNW-UHFFFAOYSA-N
Synonyms
MX-69
RefChem:819679
890-378-0
MX69
4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
132.92
TPSA
95.5
LogP / Solubility
WLOGP
5.63
MLOGP
4.99
XLogP3
5.2
Consensus LogP
5.27
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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![CAS 1005307-86-7 1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N6-[2-(dimethylamino)ethyl]-N4-(3,4-dimethylphenyl)-1-phenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1005307-86-7.gif)
