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CAS 1261365-84-7 6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carbaldehyde molecular structure lightbox
CAS RN: 1261365-84-7

6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carbaldehyde

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Batchno.20260101 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1261365-84-7
  • Purity/Analytical Methods: >99.0%
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1261365-84-7 / 6-iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carbaldehyde

Standard CAS: 1261365-84-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1261365-84-7
Multi CAS
No
Molecular Formula
C9H8INO2
Molecular Weight
289.070000
Exact Mass
288.959980
SMILES
C1CC2=C(C(=CC(=N2)I)C=O)OC1
InChI
InChI=1S/C9H8INO2/c10-8-4-6(5-12)9-7(11-8)2-1-3-13-9/h4-5H,1-3H2
InChIKey
LXUCYTODVKMHCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.16
TPSA
39.19

LogP / Solubility

WLOGP
1.82
MLOGP
1.62
XLogP3
1.4
Consensus LogP
1.61
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-3.19

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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