CAS RN: 1706519-96-1
(E)-Ethyl 3-(4-(1-(2-aminoethyl)-pyrrolidin-2-yl)phenyl)acrylate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250324 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE926989
1706519-96-1 / ethyl (E)-3-[4-[1-(2-aminoethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
Basic Information
CAS
1706519-96-1
Multi CAS
No
Molecular Formula
C17H24N2O2
Molecular Weight
288.400000
Exact Mass
288.183778
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)C2CCCN2CCN
InChI
InChI=1S/C17H24N2O2/c1-2-21-17(20)10-7-14-5-8-15(9-6-14)16-4-3-12-19(16)13-11-18/h5-10,16H,2-4,11-13,18H2,1H3/b10-7+
InChIKey
LIYIADSINKUERW-JXMROGBWSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.71
TPSA
55.56
LogP / Solubility
WLOGP
2.36
MLOGP
2.09
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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