Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1096345-74-2 / methyl 4-piperazin-1-ylbutanoate
methyl 4-(piperazin-1-yl)butanoate | methyl 4-piperazin-1-ylbutanoate | MFCD12168119
Basic Information
CAS
1096345-74-2
Multi CAS
No
Molecular Formula
C9H18N2O2
Molecular Weight
186.250000
Exact Mass
186.136828
SMILES
COC(=O)CCCN1CCNCC1
InChI
InChI=1S/C9H18N2O2/c1-13-9(12)3-2-6-11-7-4-10-5-8-11/h10H,2-8H2,1H3
InChIKey
KARQMLCFZRMBSP-UHFFFAOYSA-N
Synonyms
methyl 4-(piperazin-1-yl)butanoate
methyl 4-piperazin-1-ylbutanoate
MFCD12168119
Methyl 1-piperazinebutanoate
SCHEMBL6052421
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.56
TPSA
41.57
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.14
XLogP3
-0.2
Consensus LogP
-0.17
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.22
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)
-3.97
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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