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CAS 2316459-16-0 dihydrochloride molecular structure lightbox
CAS RN: 2316459-16-0

dihydrochloride

  • Product code: SSC-112710
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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 2316459-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2316459-16-0 / 3,3-difluoro-1-(2H-triazol-4-yl)cyclobutan-1-amine;hydrochloride

Standard CAS: 2316459-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2316459-16-0
Multi CAS
No
Molecular Formula
C6H9ClF2N4
Molecular Weight
210.610000
Exact Mass
210.048380
SMILES
C1C(CC1(F)F)(C2=NNN=C2)N.Cl
InChI
InChI=1S/C6H8F2N4.ClH/c7-6(8)2-5(9,3-6)4-1-10-12-11-4;/h1H,2-3,9H2,(H,10,11,12);1H
InChIKey
HMGQHGARSGWSCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.68
TPSA
67.59

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
0.81
Consensus LogP
0.78
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.43

Drug-likeness / Medicinal Chemistry

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

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