CAS RN: 1038285-42-5
1-(1H-pyrrol-2-ylcarbonyl)piperazine(SALTDATA: HCl)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1038285-42-5
- Purity/Analytical Methods: >99.0%
1038285-42-5 / piperazin-1-yl(1H-pyrrol-2-yl)methanone
piperazin-1-yl(1H-pyrrol-2-yl)methanone | 1-(1H-pyrrol-2-ylcarbonyl)piperazine | 1-(1H-PYRROLE-2-CARBONYL)PIPERAZINE
Basic Information
CAS
1038285-42-5
Multi CAS
No
Molecular Formula
C9H13N3O
Molecular Weight
179.220000
Exact Mass
179.105862
SMILES
C1CN(CCN1)C(=O)C2=CC=CN2
InChI
InChI=1S/C9H13N3O/c13-9(8-2-1-3-11-8)12-6-4-10-5-7-12/h1-3,10-11H,4-7H2
InChIKey
TXQFEINGSSZCCL-UHFFFAOYSA-N
Synonyms
piperazin-1-yl(1H-pyrrol-2-yl)methanone
1-(1H-pyrrol-2-ylcarbonyl)piperazine
1-(1H-PYRROLE-2-CARBONYL)PIPERAZINE
SCHEMBL11725601
1-(1H-PYRROL-2-YLCARBONYL)PIPERAZINE(SALTDATA: HCL)
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.57
TPSA
48.13
LogP / Solubility
WLOGP
0.06
MLOGP
0.05
XLogP3
-0.2
Consensus LogP
-0.03
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-3.77
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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