![CAS 885326-87-4 4-BROMO-6-[(TERT-BUTOXYCARBONYL)AMINO]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885326-87-4.gif)
CAS RN: 885326-87-4
4-BROMO-6-[(TERT-BUTOXYCARBONYL)AMINO]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS885326-87-4
- Purity/Analytical Methods: >99.0%
885326-87-4 / methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
Basic Information
CAS
885326-87-4
Multi CAS
No
Molecular Formula
BC12H15O4Rn2
Molecular Weight
331.160000
Exact Mass
330.021520
InChI
InChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(17)15-9-6-7(13)5-8(14-9)10(16)18-4/h5-6H,1-4H3,(H,14,15,17)
InChIKey
AKTYIVKMAJBROD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.13
TPSA
77.52
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
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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