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CAS 1390654-72-4 2-(2-Chloroethyl)-1-methyl-1H-imidazole hydrochloride molecular structure lightbox
CAS RN: 1390654-72-4

2-(2-Chloroethyl)-1-methyl-1H-imidazole hydrochloride

  • Product code: SSC-049189
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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 1390654-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1390654-72-4 / 2-(2-chloroethyl)-1-methylimidazole;hydrochloride

Standard CAS: 1390654-72-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1390654-72-4
Multi CAS
No
Molecular Formula
C6H10Cl2N2
Molecular Weight
181.060000
Exact Mass
180.022104
SMILES
CN1C=CN=C1CCCl.Cl
InChI
InChI=1S/C6H9ClN2.ClH/c1-9-5-4-8-6(9)2-3-7;/h4-5H,2-3H2,1H3;1H
InChIKey
UEFABEFZXRFIID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.88
TPSA
17.82

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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