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CAS 55490-37-4 1H-Pyrrole-2-propanoic acid,ethyl ester molecular structure lightbox
CAS RN: 55490-37-4

1H-Pyrrole-2-propanoic acid,ethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251229 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS55490-37-4
  • Purity/Analytical Methods: >99.0%
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55490-37-4 / ethyl 3-(1H-pyrrol-2-yl)propanoate

Standard CAS: 55490-37-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55490-37-4
Multi CAS
Yes
Molecular Formula
C9H13NO2
Molecular Weight
167.200000
Exact Mass
167.094629
InChI
InChI=1S/C9H13NO2/c1-2-12-9(11)6-5-8-4-3-7-10-8/h3-4,7,10H,2,5-6H2,1H3
InChIKey
USVOOMQVSCOCMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.75
TPSA
42.09

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.2
Consensus LogP
1.35
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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