CAS RN: 190001-40-2
4-CHLOROACETYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- Product code: SSC-089003
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
190001-40-2 / tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate
Basic Information
CAS
190001-40-2
Multi CAS
No
Molecular Formula
C11H19ClN2O3
Molecular Weight
262.730000
Exact Mass
262.108420
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CCl
InChI
InChI=1S/C11H19ClN2O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
InChIKey
PUGUQINMNYINPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.11
TPSA
49.85
LogP / Solubility
WLOGP
1.3
MLOGP
1.16
XLogP3
1
Consensus LogP
1.15
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P362+P364, P363, P403+P233, P405, and P501
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