CAS RN: 2097133-30-5
Cyclohexanecarboxylic acid, 4-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)-1-methoxy-, methyl ester
- Product code: SSC-099507
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 |
2097133-30-5 / methyl 1-methoxy-4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclohexane-1-carboxylate
Basic Information
CAS
2097133-30-5
Multi CAS
No
Molecular Formula
C14H20N2O4
Molecular Weight
280.320000
Exact Mass
280.142307
SMILES
CC1=CC(=O)NC(=N1)C2CCC(CC2)(C(=O)OC)OC
InChI
InChI=1S/C14H20N2O4/c1-9-8-11(17)16-12(15-9)10-4-6-14(20-3,7-5-10)13(18)19-2/h8,10H,4-7H2,1-3H3,(H,15,16,17)
InChIKey
WLQDQNXXXPUSAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.56
TPSA
81.28
LogP / Solubility
WLOGP
1.29
MLOGP
1.15
XLogP3
0.4
Consensus LogP
0.95
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 2097133-36-1 methyl 8-methoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2097133-36-1.png)
