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CAS 21638-13-1 3-Methylquinuclidin-3-aMine hydrobroMide molecular structure lightbox
CAS RN: 21638-13-1

3-Methylquinuclidin-3-aMine hydrobroMide

  • Product code: SSC-103676
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21638-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

21638-13-1 / 3-methyl-1-azabicyclo[2.2.2]octan-3-amine

Standard CAS: 21638-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21638-13-1
Multi CAS
No
Molecular Formula
C8H16N2
Molecular Weight
140.230000
Exact Mass
140.131349
SMILES
CC1(CN2CCC1CC2)N
InChI
InChI=1S/C8H16N2/c1-8(9)6-10-4-2-7(8)3-5-10/h7H,2-6,9H2,1H3
InChIKey
PLFBGAXIQJPOEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.76
TPSA
29.26

LogP / Solubility

WLOGP
0.43
MLOGP
0.37
XLogP3
0.1
Consensus LogP
0.3
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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