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CAS 39861-21-7 4-(5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-PHENYLAMINE molecular structure lightbox
CAS RN: 39861-21-7

4-(5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-PHENYLAMINE

  • Product code: SSC-147634
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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: ＞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 39861-21-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

39861-21-7 / 4-(6-chloro-1H-benzimidazol-2-yl)aniline

Standard CAS: 39861-21-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39861-21-7
Multi CAS
Yes
Molecular Formula
C13H10CLN3
Molecular Weight
243.690000
Exact Mass
243.056325
InChI
InChI=1S/C13H10ClN3/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17)
InChIKey
HLBPVLWGRMFCML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.95
TPSA
54.7

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
3.2
Consensus LogP
3.24
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-1.75

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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