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CAS 1020-67-3 Ethyl 3-(benzylamino)but-2-enoate molecular structure lightbox
CAS RN: 1020-67-3

Ethyl 3-(benzylamino)but-2-enoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250424 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1020-67-3
  • Purity/Analytical Methods: >99.0%
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1020-67-3 / ethyl (E)-3-(benzylamino)but-2-enoate

SCHEMBL7528187 | ethyl 3-benzylamino-2-butenoate | (E)-ethyl 3-(benzylamino)but-2-enoate

Standard CAS: 1020-67-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1020-67-3
Multi CAS
Yes
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
SMILES
CCOC(=O)/C=C(\C)/NCC1=CC=CC=C1
InChI
InChI=1S/C13H17NO2/c1-3-16-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3/b11-9+
InChIKey
RWPJUWHLVMMSQO-PKNBQFBNSA-N
Synonyms
SCHEMBL7528187 ethyl 3-benzylamino-2-butenoate (E)-ethyl 3-(benzylamino)but-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.67
TPSA
38.33

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
3.1
Consensus LogP
2.44
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.55
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)
-2.47

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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