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CAS 1630906-78-3 tert-butyl octahydropiperazino[2,1-c]morpholine-8-carboxylate molecular structure lightbox
CAS RN: 1630906-78-3

tert-butyl octahydropiperazino[2,1-c]morpholine-8-carboxylate

  • Product code: SSC-070759
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1630906-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1630906-78-3 / tert-butyl 3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

Standard CAS: 1630906-78-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1630906-78-3
Multi CAS
No
Molecular Formula
C12H22N2O3
Molecular Weight
242.310000
Exact Mass
242.163043
SMILES
CC(C)(C)OC(=O)N1CCN2CCOCC2C1
InChI
InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-5-4-13-6-7-16-9-10(13)8-14/h10H,4-9H2,1-3H3
InChIKey
NIKUVZOPRNLZMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.99
TPSA
42.01

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
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)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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