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CAS 1402232-58-9 1,9-dioxa-4-azaspiro[5.5]undecan-3-one molecular structure lightbox
CAS RN: 1402232-58-9

1,9-dioxa-4-azaspiro[5.5]undecan-3-one

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Batchno.20250822 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1402232-58-9
  • Purity/Analytical Methods: >99.0%
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1402232-58-9 / 1,9-dioxa-4-azaspiro[5.5]undecan-3-one

Standard CAS: 1402232-58-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1402232-58-9
Multi CAS
No
Molecular Formula
C8H13NO3
Molecular Weight
171.190000
Exact Mass
171.089543
SMILES
C1COCCC12CNC(=O)CO2
InChI
InChI=1S/C8H13NO3/c10-7-5-12-8(6-9-7)1-3-11-4-2-8/h1-6H2,(H,9,10)
InChIKey
RAVCGXRMQNLJHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.75
TPSA
47.56

LogP / Solubility

WLOGP
-0.32
MLOGP
-0.28
XLogP3
-0.6
Consensus LogP
-0.4
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.51
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)
-3.99

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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