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CAS 1286692-89-4 ETHYL 6-BENZYL-2-OXA-6-AZASPIRO[3.4]OCTANE-8-CARBOXYLATE molecular structure lightbox
CAS RN: 1286692-89-4

ETHYL 6-BENZYL-2-OXA-6-AZASPIRO[3.4]OCTANE-8-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250302 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1286692-89-4
  • Purity/Analytical Methods: >99.0%
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1286692-89-4 / ethyl 7-benzyl-2-oxa-7-azaspiro[3.4]octane-5-carboxylate

Standard CAS: 1286692-89-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1286692-89-4
Multi CAS
No
Molecular Formula
C16H21NO3
Molecular Weight
275.340000
Exact Mass
275.152144
SMILES
CCOC(=O)C1CN(CC12COC2)CC3=CC=CC=C3
InChI
InChI=1S/C16H21NO3/c1-2-20-15(18)14-9-17(10-16(14)11-19-12-16)8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKey
CGBYSXYQRGWJGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
75.09
TPSA
38.77

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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