CAS RN: 1805208-46-1
6-Bromo-3-(bromomethyl)-2-methoxypyridine
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1805208-46-1
- Purity/Analytical Methods: >99.0%
1805208-46-1 / 6-bromo-3-(bromomethyl)-2-methoxypyridine
Basic Information
CAS
1805208-46-1
Multi CAS
No
Molecular Formula
C7H7Br2NO
Molecular Weight
280.940000
Exact Mass
280.887390
SMILES
COC1=C(C=CC(=N1)Br)CBr
InChI
InChI=1S/C7H7Br2NO/c1-11-7-5(4-8)2-3-6(9)10-7/h2-3H,4H2,1H3
InChIKey
HQACUBMLFCWGJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.12
TPSA
22.12
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-2.48
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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