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CAS 59043-56-0 1,3,3-trimethyl-3H-spiro[isobenzofuran-1,4-piperidine] molecular structure lightbox
CAS RN: 59043-56-0

1,3,3-trimethyl-3H-spiro[isobenzofuran-1,4-piperidine]

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS59043-56-0
  • Purity/Analytical Methods: >99.0%
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59043-56-0 / 1',3,3-trimethylspiro[2-benzofuran-1,4'-piperidine]

Standard CAS: 59043-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59043-56-0
Multi CAS
No
Molecular Formula
C15H21NO
Molecular Weight
231.330000
Exact Mass
231.162314
InChI
InChI=1S/C15H21NO/c1-14(2)12-6-4-5-7-13(12)15(17-14)8-10-16(3)11-9-15/h4-7H,8-11H2,1-3H3
InChIKey
BEDIWUZTAJMGNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
68.96
TPSA
12.47

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.1
Consensus LogP
2.5
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

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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