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CAS 21731-17-9 methyl 3-aminocrotonate molecular structure lightbox
CAS RN: 21731-17-9

methyl 3-aminocrotonate

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Batchno.20250501 5kg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21731-17-9
  • Purity/Analytical Methods: >99.0%
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21731-17-9 / methyl (Z)-3-aminobut-2-enoate

Standard CAS: 21731-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21731-17-9
Multi CAS
No
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
SMILES
C/C(=C/C(=O)OC)/N
InChI
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
InChIKey
XKORCTIIRYKLLG-ARJAWSKDSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.96
TPSA
52.32

LogP / Solubility

WLOGP
0.02
MLOGP
0.01
XLogP3
0.6
Consensus LogP
0.21
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very 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)
-3.41

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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