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CAS 1105933-54-7 3-Pyridinol, 6-chloro-5-Methoxy- molecular structure lightbox
CAS RN: 1105933-54-7

3-Pyridinol, 6-chloro-5-Methoxy-

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Batchno.20250104 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1105933-54-7
  • Purity/Analytical Methods: >99.0%
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1105933-54-7 / 6-chloro-5-methoxypyridin-3-ol

6-chloro-5-methoxypyridin-3-ol | MFCD16610460 | SCHEMBL7412305

Standard CAS: 1105933-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105933-54-7
Multi CAS
No
Molecular Formula
C6H6ClNO2
Molecular Weight
159.570000
Exact Mass
159.008706
SMILES
COC1=C(N=CC(=C1)O)Cl
InChI
InChI=1S/C6H6ClNO2/c1-10-5-2-4(9)3-8-6(5)7/h2-3,9H,1H3
InChIKey
BDRZASDJWOUJSZ-UHFFFAOYSA-N
Synonyms
6-chloro-5-methoxypyridin-3-ol MFCD16610460 SCHEMBL7412305 6-Chloro-5-methoxy-3-pyridinol 6-chloro-5-methoxy-pyridin-3-ol

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.46
TPSA
42.35

LogP / Solubility

WLOGP
1.45
MLOGP
1.27
XLogP3
1.4
Consensus LogP
1.37
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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