CAS RN: 270912-79-3
(5-BROMO-PYRIMIDIN-2-YLOXY)-ACETIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251204 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS270912-79-3
- Purity/Analytical Methods: >99.0%
270912-79-3 / 2-(5-bromopyrimidin-2-yl)oxyacetic acid
Basic Information
CAS
270912-79-3
Multi CAS
No
Molecular Formula
C6H5BrN2O3
Molecular Weight
233.020000
Exact Mass
231.948350
SMILES
C1=C(C=NC(=N1)OCC(=O)O)Br
InChI
InChI=1S/C6H5BrN2O3/c7-4-1-8-6(9-2-4)12-3-5(10)11/h1-2H,3H2,(H,10,11)
InChIKey
YNKPSWPVUXFTJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.86
TPSA
72.31
LogP / Solubility
WLOGP
0.7
MLOGP
0.62
XLogP3
0.8
Consensus LogP
0.71
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.64
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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