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CAS 91-81-6 Tripelennamine molecular structure lightbox
CAS RN: 91-81-6

Tripelennamine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251007 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS91-81-6
  • Purity/Analytical Methods: >99.0%
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91-81-6 / N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

Standard CAS: 91-81-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
91-81-6
Multi CAS
Yes
Molecular Formula
C16H21N3
Molecular Weight
255.360000
Exact Mass
255.173548
InChI
InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKey
UFLGIAIHIAPJJC-UHFFFAOYSA-N

Physical Properties

Boiling Point
365 to 374 °F at 1.7 mmHg (NTP, 1992) 19.3-20.5 °C @ 5 mm Hg
Physical Description
Tripelenamine is an oily liquid with an amine odor. (NTP, 1992) Solid
Appearance
YELLOW OIL
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
80.28
TPSA
19.37

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
3.3
Consensus LogP
2.76
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

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

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