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CAS 2540-06-9 1-Methyl-2-vinyl-1H-pyrrole molecular structure lightbox
CAS RN: 2540-06-9

1-Methyl-2-vinyl-1H-pyrrole

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250218 100mg In stock Shanghai Inquiry
Batchno.20260503 1g In stock Shanghai Inquiry
Batchno.20250629 250mg In stock Shanghai Inquiry
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2540-06-9 / 2-ethenyl-1-methylpyrrole

1-Methyl-2-vinyl-1H-pyrrole | 2-Ethenyl-1-methyl-1H-pyrrole | n-methyl-2-vinylpyrrole

Standard CAS: 2540-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2540-06-9
Multi CAS
No
Molecular Formula
C7H9N
Molecular Weight
107.150000
Exact Mass
107.073499
SMILES
CN1C=CC=C1C=C
InChI
InChI=1S/C7H9N/c1-3-7-5-4-6-8(7)2/h3-6H,1H2,2H3
InChIKey
GHGVPCNHGZIJRN-UHFFFAOYSA-N
Synonyms
1-Methyl-2-vinyl-1H-pyrrole 2-Ethenyl-1-methyl-1H-pyrrole n-methyl-2-vinylpyrrole MFCD22413973 2-ethenyl-1-methylpyrrole

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
35.5
TPSA
4.93

LogP / Solubility

WLOGP
1.67
MLOGP
1.46
XLogP3
1.5
Consensus LogP
1.54
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.19

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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