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CAS 1219741-20-4 4-chloro-5-iodobenzene-1,2-diaMine molecular structure lightbox
CAS RN: 1219741-20-4

4-chloro-5-iodobenzene-1,2-diaMine

  • Product code: SSC-024816
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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 1219741-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1219741-20-4 / 4-chloro-5-iodobenzene-1,2-diamine

Standard CAS: 1219741-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219741-20-4
Multi CAS
No
Molecular Formula
C6H6ClIN2
Molecular Weight
268.480000
Exact Mass
267.926420
SMILES
C1=C(C(=CC(=C1Cl)I)N)N
InChI
InChI=1S/C6H6ClIN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
InChIKey
ITRURZJHRPWUPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.99
TPSA
52.04

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

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

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