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CAS 229953-39-3 4-Iodobenzenecarboximidamide molecular structure lightbox
CAS RN: 229953-39-3

4-Iodobenzenecarboximidamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 250mg Out of stock 15 business days Inquiry
  • Product code: LINI929473
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229953-39-3 / 4-iodobenzenecarboximidamide

Standard CAS: 229953-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229953-39-3
Multi CAS
No
Molecular Formula
C7H7IN2
Molecular Weight
246.050000
Exact Mass
245.965400
SMILES
C1=CC(=CC=C1C(=N)N)I
InChI
InChI=1S/C7H7IN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)
InChIKey
YSNMPZJKYJCQAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
50.18
TPSA
49.87

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
2.1
Consensus LogP
1.69
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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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