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CAS 1261826-51-0 6-Iodo-o-tolualdehyde, 2-Formyl-3-iodotoluene molecular structure lightbox
CAS RN: 1261826-51-0

6-Iodo-o-tolualdehyde, 2-Formyl-3-iodotoluene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1261826-51-0
  • Purity/Analytical Methods: >99.0%
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1261826-51-0 / 2-iodo-6-methylbenzaldehyde

Standard CAS: 1261826-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261826-51-0
Multi CAS
No
Molecular Formula
C8H7IO
Molecular Weight
246.040000
Exact Mass
245.954160
SMILES
CC1=C(C(=CC=C1)I)C=O
InChI
InChI=1S/C8H7IO/c1-6-3-2-4-8(9)7(6)5-10/h2-5H,1H3
InChIKey
WFQGAVISAINPPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.28
TPSA
17.07

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.51

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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