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CAS 67856-45-5 2H-1-Benzopyran, 3,4-dihydro-6-iodo- molecular structure lightbox
CAS RN: 67856-45-5

2H-1-Benzopyran, 3,4-dihydro-6-iodo-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS67856-45-5
  • Purity/Analytical Methods: >99.0%
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67856-45-5 / 6-iodo-3,4-dihydro-2H-chromene

Standard CAS: 67856-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67856-45-5
Multi CAS
No
Molecular Formula
C9H9IO
Molecular Weight
260.070000
Exact Mass
259.969810
InChI
InChI=1S/C9H9IO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6H,1-2,5H2
InChIKey
LOHYOLMVKQWFIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
Molar refractivity
52.98
TPSA
9.23

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.9
Consensus LogP
2.61
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.45

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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