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CAS 54609-19-7 2,5-DIMETHYL-1-(PROP-2-YN-1-YL)-1H-PYRROLE(WXC08429) molecular structure lightbox
CAS RN: 54609-19-7

2,5-DIMETHYL-1-(PROP-2-YN-1-YL)-1H-PYRROLE(WXC08429)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54609-19-7
  • Purity/Analytical Methods: >99.0%
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54609-19-7 / 2,5-dimethyl-1-prop-2-ynylpyrrole

Standard CAS: 54609-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54609-19-7
Multi CAS
No
Molecular Formula
C9H11N
Molecular Weight
133.190000
Exact Mass
133.089149
InChI
InChI=1S/C9H11N/c1-4-7-10-8(2)5-6-9(10)3/h1,5-6H,7H2,2-3H3
InChIKey
AJIBIWLTIDNRGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.74
TPSA
4.93

LogP / Solubility

WLOGP
1.74
MLOGP
1.52
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.3

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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