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CAS 176-12-5 1-Oxa-7-aza-spiro[4.4]nonane molecular structure lightbox
CAS RN: 176-12-5

1-Oxa-7-aza-spiro[4.4]nonane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260502 250mg Out of stock Inquiry
  • Product code: starshine_CAS176-12-5
  • Purity/Analytical Methods: >99.0%
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176-12-5 / 1-oxa-7-azaspiro[4.4]nonane

Standard CAS: 176-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176-12-5
Multi CAS
No
Molecular Formula
C7H13NO
Molecular Weight
127.180000
Exact Mass
127.099714
SMILES
C1CC2(CCNC2)OC1
InChI
InChI=1S/C7H13NO/c1-2-7(9-5-1)3-4-8-6-7/h8H,1-6H2
InChIKey
TUDSQZVIXYHEHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.4
TPSA
21.26

LogP / Solubility

WLOGP
0.53
MLOGP
0.46
XLogP3
0.2
Consensus LogP
0.4
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.93
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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