CAS RN: 61829-42-3
3-Iodo-N-Methyl-benzenaMine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250827 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS61829-42-3
- Purity/Analytical Methods: >99.0%
61829-42-3 / 3-iodo-N-methylaniline
Basic Information
CAS
61829-42-3
Multi CAS
No
Molecular Formula
C7H8In
Molecular Weight
233.050000
Exact Mass
232.970150
InChI
InChI=1S/C7H8IN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
InChIKey
KWXWYCMFWSWUQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.71
TPSA
12.03
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
3.3
Consensus LogP
2.56
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
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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