CAS RN: 1295516-49-2
Methyl 3-(4,6-Dichloro-5-pyrimidyl)butyrate
- Product code: SSC-036515
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- 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.
1295516-49-2 / methyl 3-(4,6-dichloropyrimidin-5-yl)butanoate
Basic Information
CAS
1295516-49-2
Multi CAS
No
Molecular Formula
C9H10Cl2N2O2
Molecular Weight
249.090000
Exact Mass
248.011933
SMILES
CC(CC(=O)OC)C1=C(N=CN=C1Cl)Cl
InChI
InChI=1S/C9H10Cl2N2O2/c1-5(3-6(14)15-2)7-8(10)12-4-13-9(7)11/h4-5H,3H2,1-2H3
InChIKey
BKTSPYPORGPMQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.1
TPSA
52.08
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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