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CAS 145485-31-0 7-IODO-1-TETRALONE molecular structure lightbox
CAS RN: 145485-31-0

7-IODO-1-TETRALONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS145485-31-0
  • Purity/Analytical Methods: >99.0%
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145485-31-0 / 7-iodo-3,4-dihydro-2H-naphthalen-1-one

Standard CAS: 145485-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145485-31-0
Multi CAS
No
Molecular Formula
C10H9IO
Molecular Weight
272.080000
Exact Mass
271.969810
SMILES
C1CC2=C(C=C(C=C2)I)C(=O)C1
InChI
InChI=1S/C10H9IO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
InChIKey
PNNRPUMINDUKIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
56.43
TPSA
17.07

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.38

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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