CAS RN: 2241400-93-9

6-Bromo-4-methoxypicolinamide

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  • Product code: starshine_CAS2241400-93-9
  • Purity/Analytical Methods: >99.0%
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2241400-93-9 / 6-bromo-4-methoxypyridine-2-carboxamide

Standard CAS: 2241400-93-9 Multi CAS: No

Basic Information

CAS
2241400-93-9
Multi CAS
No
Molecular Formula
C7H7BrN2O2
Molecular Weight
231.050000
Exact Mass
229.969090
SMILES
COC1=CC(=NC(=C1)Br)C(=O)N
InChI
InChI=1S/C7H7BrN2O2/c1-12-4-2-5(7(9)11)10-6(8)3-4/h2-3H,1H3,(H2,9,11)
InChIKey
URHIUCSIADNSIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.01
TPSA
65.21

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1.1
Consensus LogP
0.96
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.45

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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