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CAS 1236861-65-6 2-(azetidin-3-yl)quinoline dihydrochloride molecular structure lightbox
CAS RN: 1236861-65-6

2-(azetidin-3-yl)quinoline dihydrochloride

  • Product code: SSC-027418
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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 1236861-65-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1236861-65-6 / 2-(azetidin-3-yl)quinoline

Standard CAS: 1236861-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236861-65-6
Multi CAS
No
Molecular Formula
C12H12N2
Molecular Weight
184.240000
Exact Mass
184.100048
SMILES
C1C(CN1)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C12H12N2/c1-2-4-11-9(3-1)5-6-12(14-11)10-7-13-8-10/h1-6,10,13H,7-8H2
InChIKey
QDEQCKJZDCYBCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.35
TPSA
24.92

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

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