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CAS 916421-38-0 TERT-BUTYL 3-(3-AMINOPHENYL)AZETIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 916421-38-0

TERT-BUTYL 3-(3-AMINOPHENYL)AZETIDINE-1-CARBOXYLATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250310 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS916421-38-0
  • Purity/Analytical Methods: >99.0%
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916421-38-0 / tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate

Standard CAS: 916421-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916421-38-0
Multi CAS
No
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11(9-16)10-5-4-6-12(15)7-10/h4-7,11H,8-9,15H2,1-3H3
InChIKey
HXHNQHQOZCBDDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.4
TPSA
55.56

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2
Consensus LogP
2.3
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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