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CAS 22680-44-0 2-Aminomethyl-3-chloropyrazine HCl molecular structure lightbox
CAS RN: 22680-44-0

2-Aminomethyl-3-chloropyrazine HCl

  • Product code: SSC-110655
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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: 5g
  • Available purity: ＞97%
  • 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 22680-44-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

22680-44-0 / (2-chlorophenyl)methanamine;hydrochloride

Standard CAS: 22680-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22680-44-0
Multi CAS
No
Molecular Formula
C7H9Cl2N
Molecular Weight
178.060000
Exact Mass
177.011205
SMILES
C1=CC=C(C(=C1)CN)Cl.Cl
InChI
InChI=1S/C7H8ClN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H
InChIKey
LXFIZCSCVYTFBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.59
TPSA
26.02

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2.22
Consensus LogP
2.13
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.23

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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