CAS RN: 113898-97-8
CinnaMyl 3-aMinobut-2-enoate
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.20260410 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS113898-97-8
- Purity/Analytical Methods: >99.0%
113898-97-8 / [(E)-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate
Cinnamyl 3-aminobut-2-enoate | 2-Butenoic acid, 3-amino-, 3-phenyl-2-propen-1-yl ester | (E)-3-Amino-2-butenoic acid 3-phenyl-2-propenyl ester
Basic Information
CAS
113898-97-8
Multi CAS
Yes
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
C/C(=C/C(=O)OC/C=C/C1=CC=CC=C1)/N
InChI
InChI=1S/C13H15NO2/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9,14H2,1H3/b8-5+,11-10+
InChIKey
GOWWDIWBLHYGMJ-JBSGUNFDSA-N
Synonyms
Cinnamyl 3-aminobut-2-enoate
2-Butenoic acid, 3-amino-, 3-phenyl-2-propen-1-yl ester
(E)-3-Amino-2-butenoic acid 3-phenyl-2-propenyl ester
[(E)-3-phenylprop-2-enyl] (E)-3-aminobut-2-enoate
(2E)-3-PHenyl-2-propen-1-yl (2E)-3-amino-2-butenoate
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.38
TPSA
52.32
LogP / Solubility
WLOGP
2.11
MLOGP
1.85
XLogP3
2.7
Consensus LogP
2.22
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.55
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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