CAS RN: 1883430-51-0
methyl 6-((cyclopropylmethyl)carbamoyl)-3-(2-formyl-4-hydroxy-5-methoxyphenyl)picolinate(WXG02949)
- Product code: SSC-087606
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 |
1883430-51-0 / methyl 6-(cyclopropylmethylcarbamoyl)-3-(2-formyl-4-hydroxy-5-methoxyphenyl)pyridine-2-carboxylate
Basic Information
CAS
1883430-51-0
Multi CAS
No
Molecular Formula
C20H20N2O6
Molecular Weight
384.400000
Exact Mass
384.132136
SMILES
COC1=C(C=C(C(=C1)C2=C(N=C(C=C2)C(=O)NCC3CC3)C(=O)OC)C=O)O
InChI
InChI=1S/C20H20N2O6/c1-27-17-8-14(12(10-23)7-16(17)24)13-5-6-15(22-18(13)20(26)28-2)19(25)21-9-11-3-4-11/h5-8,10-11,24H,3-4,9H2,1-2H3,(H,21,25)
InChIKey
VSJDISRWAGQDEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
99.67
TPSA
114.82
LogP / Solubility
WLOGP
2.2
MLOGP
1.96
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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