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CAS RN: 364064-30-2
2-Butanone, 4-(1H-pyrrol-2-yl)- (9CI)
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.20251215 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS364064-30-2
- Purity/Analytical Methods: >99.0%
364064-30-2 / 4-(1H-pyrrol-2-yl)butan-2-one
Basic Information
CAS
364064-30-2
Multi CAS
No
Molecular Formula
C8H11NO
Molecular Weight
137.180000
Exact Mass
137.084064
InChI
InChI=1S/C8H11NO/c1-7(10)4-5-8-3-2-6-9-8/h2-3,6,9H,4-5H2,1H3
InChIKey
KNMMKJMOUWQHOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.79
TPSA
32.86
LogP / Solubility
WLOGP
1.54
MLOGP
1.34
XLogP3
0.7
Consensus LogP
1.19
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.47
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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