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CAS 13392-28-4 1-AdaMantanethylaMine molecular structure lightbox
CAS RN: 13392-28-4

1-AdaMantanethylaMine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260119 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13392-28-4
  • Purity/Analytical Methods: >99.0%
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13392-28-4 / 1-(1-adamantyl)ethanamine

Standard CAS: 13392-28-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
13392-28-4
Multi CAS
No
Molecular Formula
C12H21N
Molecular Weight
179.300000
Exact Mass
179.167400
SMILES
CC(C12CC3CC(C1)CC(C3)C2)N
InChI
InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
InChIKey
UBCHPRBFMUDMNC-UHFFFAOYSA-N

Physical Properties

Melting Point
>300 °C > 300 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.25
TPSA
26.02

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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