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CAS 106331-72-0 3-bromo-2,5,6-trimethoxyPyridine molecular structure lightbox
CAS RN: 106331-72-0

3-bromo-2,5,6-trimethoxyPyridine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250807 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS106331-72-0
  • Purity/Analytical Methods: >99.0%
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106331-72-0 / 3-bromo-2,5,6-trimethoxypyridine

3-bromo-2,5,6-trimethoxyPyridine | MFCD28127521 | SCHEMBL9828094

Standard CAS: 106331-72-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106331-72-0
Multi CAS
Yes
Molecular Formula
C8H10BrNO3
Molecular Weight
248.070000
Exact Mass
246.984410
SMILES
COC1=CC(=C(N=C1OC)OC)Br
InChI
InChI=1S/C8H10BrNO3/c1-11-6-4-5(9)7(12-2)10-8(6)13-3/h4H,1-3H3
InChIKey
WAPQUZSDSNSMDQ-UHFFFAOYSA-N
Synonyms
3-bromo-2,5,6-trimethoxyPyridine MFCD28127521 SCHEMBL9828094 3-bromo-2,5,6-trimethoxy-pyridine AKOS037645456

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
51.59
TPSA
40.58

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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