Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
443956-21-6 / methyl 6-amino-3,5-dibromopyridine-2-carboxylate
Basic Information
CAS
443956-21-6
Multi CAS
No
Molecular Formula
C7H6BR2N2O2
Molecular Weight
309.940000
Exact Mass
309.877550
InChI
InChI=1S/C7H6Br2N2O2/c1-13-7(12)5-3(8)2-4(9)6(10)11-5/h2H,1H3,(H2,10,11)
InChIKey
RLNKFHZYSZFLTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.39
TPSA
65.21
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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