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CAS 72299-58-2 (5-IODO-PYRIDIN-3-YL)-METHANOL molecular structure lightbox
CAS RN: 72299-58-2

(5-IODO-PYRIDIN-3-YL)-METHANOL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS72299-58-2
  • Purity/Analytical Methods: >99.0%
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72299-58-2 / (5-iodo-3-pyridinyl)methanol

Standard CAS: 72299-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72299-58-2
Multi CAS
No
Molecular Formula
C6H6InO
Molecular Weight
235.020000
Exact Mass
234.949410
InChI
InChI=1S/C6H6INO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
InChIKey
MAESWHLLEUUMGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.88
TPSA
33.12

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
0.6
Consensus LogP
0.94
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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