CAS RN: 163556-04-5
METHYL 3,5-DIFORMYL-1-INDOLIZINECARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260206 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS163556-04-5
- Purity/Analytical Methods: >99.0%
163556-04-5 / methyl 3,5-diformylindolizine-1-carboxylate
Basic Information
CAS
163556-04-5
Multi CAS
No
Molecular Formula
C12H9NO4
Molecular Weight
231.200000
Exact Mass
231.053158
SMILES
COC(=O)C1=C2C=CC=C(N2C(=C1)C=O)C=O
InChI
InChI=1S/C12H9NO4/c1-17-12(16)10-5-9(7-15)13-8(6-14)3-2-4-11(10)13/h2-7H,1H3
InChIKey
ROYXGFIJSNOFGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
59.51
TPSA
64.85
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.9
Consensus LogP
1.48
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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