CAS RN: 212332-35-9
4-(5-ETHOXY-3-PYRIDINYL)-N-METHYL-(3E)-3-BUTEN-1-AMINE DIFUMARATE
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.20250511 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS212332-35-9
- Purity/Analytical Methods: >99.0%
212332-35-9 / bis((E)-but-2-enedioic acid);(E)-4-(5-ethoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
Basic Information
CAS
212332-35-9
Multi CAS
No
Molecular Formula
C20H26N2O9
Molecular Weight
438.400000
Exact Mass
438.163830
SMILES
CCOC1=CN=CC(=C1)/C=C/CCNC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C12H18N2O.2C4H4O4/c1-3-15-12-8-11(9-14-10-12)6-4-5-7-13-2;2*5-3(6)1-2-4(7)8/h4,6,8-10,13H,3,5,7H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b6-4+;2*2-1+
InChIKey
GEWVPSJQGJBDLM-MYBAKCFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
5
Molar refractivity
111.81
TPSA
183.35
LogP / Solubility
WLOGP
1.53
MLOGP
1.37
XLogP3
1.53
Consensus LogP
1.48
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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