CAS RN: 1011464-42-8
ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
- Product code: SSC-001995
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, 0.1g, 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.
1011464-42-8 / ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
ethyl 2-(tert-butyl)-4-chloropyrimidine-5-carboxylate | ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate | MFCD11047089
Basic Information
CAS
1011464-42-8
Multi CAS
Yes
Molecular Formula
C11H15ClN2O2
Molecular Weight
242.700000
Exact Mass
242.082205
SMILES
CCOC(=O)C1=CN=C(N=C1Cl)C(C)(C)C
InChI
InChI=1S/C11H15ClN2O2/c1-5-16-9(15)7-6-13-10(11(2,3)4)14-8(7)12/h6H,5H2,1-4H3
InChIKey
FSRHHSJEGYXWMX-UHFFFAOYSA-N
Synonyms
ethyl 2-(tert-butyl)-4-chloropyrimidine-5-carboxylate
ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
MFCD11047089
SCHEMBL573798
FSRHHSJEGYXWMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.7
TPSA
52.08
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
3.1
Consensus LogP
2.67
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.35
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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