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CAS 885277-97-4 3-(4-TERT-BUTOXY-PHENYL)-PYRROLIDINE molecular structure lightbox
CAS RN: 885277-97-4

3-(4-TERT-BUTOXY-PHENYL)-PYRROLIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS885277-97-4
  • Purity/Analytical Methods: >99.0%
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885277-97-4 / 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidine

Standard CAS: 885277-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885277-97-4
Multi CAS
No
Molecular Formula
C14H21NO
Molecular Weight
219.320000
Exact Mass
219.162314
InChI
InChI=1S/C14H21NO/c1-14(2,3)16-13-6-4-11(5-7-13)12-8-9-15-10-12/h4-7,12,15H,8-10H2,1-3H3
InChIKey
JHMGAVWKBSWYMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.05
TPSA
21.26

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.6
Consensus LogP
2.71
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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