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CAS 1052076-77-3 Q94 hydrochloride molecular structure lightbox
CAS RN: 1052076-77-3

Q94 hydrochloride

  • Product code: SSC-006924
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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 1052076-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1052076-77-3 / 2-benzyl-1-[(4-chlorophenyl)methyl]benzimidazole;hydrochloride

Q94 hydrochloride | 2-benzyl-1-[(4-chlorophenyl)methyl]benzimidazole;hydrochloride | MFCD07351881

Standard CAS: 1052076-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052076-77-3
Multi CAS
No
Molecular Formula
C21H18Cl2N2
Molecular Weight
369.300000
Exact Mass
368.084704
SMILES
C1=CC=C(C=C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl
InChI
InChI=1S/C21H17ClN2.ClH/c22-18-12-10-17(11-13-18)15-24-20-9-5-4-8-19(20)23-21(24)14-16-6-2-1-3-7-16;/h1-13H,14-15H2;1H
InChIKey
WXIWQTVPWYFEHP-UHFFFAOYSA-N
Synonyms
Q94 hydrochloride 2-benzyl-1-[(4-chlorophenyl)methyl]benzimidazole;hydrochloride MFCD07351881 2-benzyl-1-(4-chlorobenzyl)-1H-benzo[d]imidazole hydrochloride 2-benzyl-1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
106.78
TPSA
17.82

LogP / Solubility

WLOGP
5.75
MLOGP
5.08
XLogP3
5.75
Consensus LogP
5.53
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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