CAS RN: 57097-45-7
4-CHLORO-1H-PYRROLE-2-CARBONITRILE
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS57097-45-7
- Purity/Analytical Methods: >99.0%
57097-45-7 / 4-chloro-1H-pyrrole-2-carbonitrile
Basic Information
CAS
57097-45-7
Multi CAS
Yes
Molecular Formula
C5H3CLN2
Molecular Weight
126.540000
Exact Mass
125.998476
InChI
InChI=1S/C5H3ClN2/c6-4-1-5(2-7)8-3-4/h1,3,8H
InChIKey
DUZOBCCYLYWQGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
30.52
TPSA
39.58
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-2.4
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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