CAS RN: 2250243-13-9
(S)-2-(piperazin-2-yl)acetonitrile hydrochloride
- Product code: SSC-110056
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 | Beijing | Inquiry |
2250243-13-9 / 2-[(2S)-piperazin-2-yl]acetonitrile;hydrochloride
Basic Information
CAS
2250243-13-9
Multi CAS
No
Molecular Formula
C6H12ClN3
Molecular Weight
161.630000
Exact Mass
161.071975
SMILES
C1CN[C@H](CN1)CC#N.Cl
InChI
InChI=1S/C6H11N3.ClH/c7-2-1-6-5-8-3-4-9-6;/h6,8-9H,1,3-5H2;1H/t6-;/m0./s1
InChIKey
MEAXRFZWKOHAAC-RGMNGODLSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.14
TPSA
47.85
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.11
XLogP3
-0.12
Consensus LogP
-0.12
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
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)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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