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CAS 111726-46-6 2-IODO-6-METHOXYPHENOL molecular structure lightbox
CAS RN: 111726-46-6

2-IODO-6-METHOXYPHENOL

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4 package records0 with current stock2 grade groups
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Batchno.20250831 100mg / 250mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS111726-46-6
  • Purity/Analytical Methods: >99.0%
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111726-46-6 / 2-iodo-6-methoxyphenol

2-Iodo-6-methoxyphenol | CHEBI:31084 | DTXSID10332127

Standard CAS: 111726-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111726-46-6
Multi CAS
No
Molecular Formula
C7H7IO2
Molecular Weight
250.030000
Exact Mass
249.949080
SMILES
COC1=C(C(=CC=C1)I)O
InChI
InChI=1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
InChIKey
WPCCNGLWDCQRSM-UHFFFAOYSA-N
Synonyms
2-Iodo-6-methoxyphenol CHEBI:31084 DTXSID10332127 RefChem:87670 DTXCID10283221

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.38
TPSA
29.46

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.2
Consensus LogP
1.99
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-2.82

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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