CAS RN: 96-54-8
1-Methylpyrrole
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
- Product code: ICTM0414
- Purity/Analytical Methods: >99.0%(GC)
96-54-8 / 1-methylpyrrole
Basic Information
CAS
96-54-8
Multi CAS
Yes
Molecular Formula
C5H7N
Molecular Weight
81.120000
Exact Mass
81.057849
InChI
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
InChIKey
OXHNLMTVIGZXSG-UHFFFAOYSA-N
Physical Properties
Melting Point
-57.00 °C. @ 760.00 mm Hg
Boiling Point
The Guide in the Emergency Response Guidebook is for "Flammable liquid, n.o.s." 112-113 °C
112.00 to 113.00 °C. @ 760.00 mm Hg
Physical Description
Colorless liquid; [Hawley] Bright yellow liquid; [Ullmann]
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
25.41
TPSA
4.93
LogP / Solubility
WLOGP
1.03
MLOGP
0.89
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
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)
-2.49
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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