CAS RN: 17619-39-5
2-Methyl-1H-Pyrrole-3-carboxaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250808 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS17619-39-5
- Purity/Analytical Methods: >99.0%
17619-39-5 / 2-methyl-1H-pyrrole-3-carbaldehyde
Basic Information
CAS
17619-39-5
Multi CAS
No
Molecular Formula
C6H7NO
Molecular Weight
109.130000
Exact Mass
109.052764
SMILES
CC1=C(C=CN1)C=O
InChI
InChI=1S/C6H7NO/c1-5-6(4-8)2-3-7-5/h2-4,7H,1H3
InChIKey
JDFRRHGHHDDVOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
30.92
TPSA
32.86
LogP / Solubility
WLOGP
1.14
MLOGP
0.99
XLogP3
0.6
Consensus LogP
0.91
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-2.58
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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