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CAS 79098-98-9 tert-butyl 4-(2-aMinobenzylaMino)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 79098-98-9

tert-butyl 4-(2-aMinobenzylaMino)piperidine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251024 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS79098-98-9
  • Purity/Analytical Methods: >99.0%
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79098-98-9 / tert-butyl 4-[(2-aminophenyl)methylamino]piperidine-1-carboxylate

Standard CAS: 79098-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79098-98-9
Multi CAS
No
Molecular Formula
C17H27N3O2
Molecular Weight
305.400000
Exact Mass
305.210327
InChI
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-14(9-11-20)19-12-13-6-4-5-7-15(13)18/h4-7,14,19H,8-12,18H2,1-3H3
InChIKey
UNFNKTIJBMXYGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.52
TPSA
67.59

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2
Consensus LogP
2.4
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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