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CAS 1272758-05-0 benzyl2,5-diazaspiro[3.4]octane-2-carboxylate molecular structure lightbox
CAS RN: 1272758-05-0

benzyl2,5-diazaspiro[3.4]octane-2-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250827 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1272758-05-0
  • Purity/Analytical Methods: >99.0%
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1272758-05-0 / benzyl 2,5-diazaspiro[3.4]octane-2-carboxylate

Standard CAS: 1272758-05-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272758-05-0
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
SMILES
C1CC2(CN(C2)C(=O)OCC3=CC=CC=C3)NC1
InChI
InChI=1S/C14H18N2O2/c17-13(18-9-12-5-2-1-3-6-12)16-10-14(11-16)7-4-8-15-14/h1-3,5-6,15H,4,7-11H2
InChIKey
RRZZJIWGDWBWGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.17
TPSA
41.57

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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