CAS RN: 122775-34-2
3-IodochroMone
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.20260531 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS122775-34-2
- Purity/Analytical Methods: >99.0%
122775-34-2 / 3-iodochromen-4-one
Basic Information
CAS
122775-34-2
Multi CAS
No
Molecular Formula
C9H5IO2
Molecular Weight
272.040000
Exact Mass
271.933430
SMILES
C1=CC=C2C(=C1)C(=O)C(=CO2)I
InChI
InChI=1S/C9H5IO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
InChIKey
SZDBDDKQJHHRGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
55.2
TPSA
30.21
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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