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CAS 1086268-91-8 (2E)-4-(Dimethylamino)-2-butenoic acid ethyl ester molecular structure lightbox
CAS RN: 1086268-91-8

(2E)-4-(Dimethylamino)-2-butenoic acid ethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1086268-91-8
  • Purity/Analytical Methods: >99.0%
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1086268-91-8 / ethyl (E)-4-(dimethylamino)but-2-enoate

ethyl (E)-4-(dimethylamino)but-2-enoate | Ethyl 4-(dimethylamino)but-2-enoate | (2E)-4-(Dimethylamino)-2-butenoic acid ethyl ester

Standard CAS: 1086268-91-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1086268-91-8
Multi CAS
Yes
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
CCOC(=O)/C=C/CN(C)C
InChI
InChI=1S/C8H15NO2/c1-4-11-8(10)6-5-7-9(2)3/h5-6H,4,7H2,1-3H3/b6-5+
InChIKey
NQGDOVGPZYTTCH-AATRIKPKSA-N
Synonyms
ethyl (E)-4-(dimethylamino)but-2-enoate Ethyl 4-(dimethylamino)but-2-enoate (2E)-4-(Dimethylamino)-2-butenoic acid ethyl ester Y4GT5VCZ6S Ethyl (2E)-4-(dimethylamino)-2-butenoate

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
44.33
TPSA
29.54

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.8
Consensus LogP
0.68
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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