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CAS 31776-90-6 3-TERT-BUTOXYPYRIDINE molecular structure lightbox
CAS RN: 31776-90-6

3-TERT-BUTOXYPYRIDINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250121 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS31776-90-6
  • Purity/Analytical Methods: >99.0%
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31776-90-6 / 3-[(2-methylpropan-2-yl)oxy]pyridine

Standard CAS: 31776-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31776-90-6
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
InChI
InChI=1S/C9H13NO/c1-9(2,3)11-8-5-4-6-10-7-8/h4-7H,1-3H3
InChIKey
RGXRKEDPDCTEFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.62
TPSA
22.12

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
2
Consensus LogP
2.08
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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