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CAS 61613-21-6 (2-IODO-PHENYL)-PHENYL-AMINE molecular structure lightbox
CAS RN: 61613-21-6

(2-IODO-PHENYL)-PHENYL-AMINE

  • Product code: SSC-170564
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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 61613-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

61613-21-6 / 2-iodo-N-phenylaniline

Standard CAS: 61613-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61613-21-6
Multi CAS
No
Molecular Formula
C12H10In
Molecular Weight
295.120000
Exact Mass
294.985800
InChI
InChI=1S/C12H10IN/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H
InChIKey
ANYJOUVEECWZHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.88
TPSA
12.03

LogP / Solubility

WLOGP
4.03
MLOGP
3.56
XLogP3
4.7
Consensus LogP
4.1
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66

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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