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CAS 80336-72-7 2-IODO-1-(4-METHOXY-PHENYL)-ETHANONE molecular structure lightbox
CAS RN: 80336-72-7

2-IODO-1-(4-METHOXY-PHENYL)-ETHANONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS80336-72-7
  • Purity/Analytical Methods: >99.0%
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80336-72-7 / 2-iodo-1-(4-methoxyphenyl)ethanone

Standard CAS: 80336-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80336-72-7
Multi CAS
No
Molecular Formula
C9H9IO2
Molecular Weight
276.070000
Exact Mass
275.964730
InChI
InChI=1S/C9H9IO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey
WKOMPGVMEHWAQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.21
TPSA
26.3

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.76

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

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