CAS RN: 663611-49-2
Methyl 4-(2,5-Dichloro-4-pyrimidinyl)benzoate
- Product code: SSC-176025
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
663611-49-2 / methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate
Basic Information
CAS
663611-49-2
Multi CAS
No
Molecular Formula
C12H8CL2N2O2
Molecular Weight
283.110000
Exact Mass
281.996283
InChI
InChI=1S/C12H8Cl2N2O2/c1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10/h2-6H,1H3
InChIKey
DZBSNQZZBQKBBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.83
TPSA
52.08
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
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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