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CAS 86718-09-4 1-[4-(CHLOROMETHYL)PHENYL]-1H-IMIDAZOLE HYDROCHLORIDE molecular structure lightbox
CAS RN: 86718-09-4

1-[4-(CHLOROMETHYL)PHENYL]-1H-IMIDAZOLE HYDROCHLORIDE

  • Product code: SSC-196001
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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: 0.05g, 0.1g, 0.25g, 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 86718-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

86718-09-4 / 1-[4-(chloromethyl)phenyl]imidazole;hydrochloride

Standard CAS: 86718-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86718-09-4
Multi CAS
No
Molecular Formula
C10H10CL2N2
Molecular Weight
229.100000
Exact Mass
228.022104
InChI
InChI=1S/C10H9ClN2.ClH/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13;/h1-6,8H,7H2;1H
InChIKey
TUBLLDREIYZEDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.37
TPSA
17.82

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
3.03
Consensus LogP
2.91
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

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

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