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CAS 1160247-04-0 tert-butyl 4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate molecular structure lightbox
CAS RN: 1160247-04-0

tert-butyl 4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate

  • Product code: SSC-016075
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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 1160247-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1160247-04-0 / tert-butyl 4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate

tert-Butyl 4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate | DTXSID80737882 | tert-butyl 4-oxa-1,9-diazaspiro(5.5)undecane-9-carboxylate

Standard CAS: 1160247-04-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1160247-04-0
Multi CAS
No
Molecular Formula
C13H24N2O3
Molecular Weight
256.340000
Exact Mass
256.178693
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)COCCN2
InChI
InChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-4-13(5-8-15)10-17-9-6-14-13/h14H,4-10H2,1-3H3
InChIKey
JDCXGSPMQUVCTJ-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate DTXSID80737882 tert-butyl 4-oxa-1,9-diazaspiro(5.5)undecane-9-carboxylate RefChem:894094 DTXCID60688626

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.59
TPSA
50.8

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
0.7
Consensus LogP
1.1
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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