CAS RN: 184163-80-2
4-5-(2,6-Dimethoxyphenyl)-3-(methoxycarbonyl)-1H-pyrazol-1-yl-3-(propan-2-yl)benzoic acid
- Product code: SSC-085203
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 |
184163-80-2 / 4-[5-(2,6-dimethoxyphenyl)-3-methoxycarbonylpyrazol-1-yl]-3-propan-2-ylbenzoic acid
Basic Information
CAS
184163-80-2
Multi CAS
No
Molecular Formula
C23H24N2O6
Molecular Weight
424.400000
Exact Mass
424.163436
SMILES
CC(C)C1=C(C=CC(=C1)C(=O)O)N2C(=CC(=N2)C(=O)OC)C3=C(C=CC=C3OC)OC
InChI
InChI=1S/C23H24N2O6/c1-13(2)15-11-14(22(26)27)9-10-17(15)25-18(12-16(24-25)23(28)31-5)21-19(29-3)7-6-8-20(21)30-4/h6-13H,1-5H3,(H,26,27)
InChIKey
QUQCKWWVCXYNFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
114.49
TPSA
99.88
LogP / Solubility
WLOGP
4.16
MLOGP
3.69
XLogP3
4.3
Consensus LogP
4.05
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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