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CAS 135875-16-0 2-(5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-ETHYLAMINE molecular structure lightbox
CAS RN: 135875-16-0

2-(5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-ETHYLAMINE

  • Product code: SSC-044458
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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 135875-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

135875-16-0 / 2-(6-chloro-1H-benzimidazol-2-yl)ethanamine

Standard CAS: 135875-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135875-16-0
Multi CAS
No
Molecular Formula
C9H10ClN3
Molecular Weight
195.650000
Exact Mass
195.056325
SMILES
C1=CC2=C(C=C1Cl)NC(=N2)CCN
InChI
InChI=1S/C9H10ClN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKey
WKDCEGOIWKEIGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.86
TPSA
54.7

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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