CAS RN: 1171126-87-6
Methyl 2-(4-nitrophenyl)oxazole-4-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: SSC-016967
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: 1g, 5g, 0.1g, 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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1171126-87-6 / methyl 2-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
Methyl 2-(4-Nitrophenyl)oxazole-4-carboxylate | methyl 2-(4-nitrophenyl)-1,3-oxazole-4-carboxylate | MFCD28122819
Basic Information
CAS
1171126-87-6
Multi CAS
No
Molecular Formula
C11H8N2O5
Molecular Weight
248.190000
Exact Mass
248.043321
SMILES
COC(=O)C1=COC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O5/c1-17-11(14)9-6-18-10(12-9)7-2-4-8(5-3-7)13(15)16/h2-6H,1H3
InChIKey
CGDWVWURAWVTMM-UHFFFAOYSA-N
Synonyms
Methyl 2-(4-Nitrophenyl)oxazole-4-carboxylate
methyl 2-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
MFCD28122819
4-Oxazolecarboxylic acid, 2-(4-nitrophenyl)-, methyl ester
methyl2-(4-nitrophenyl)oxazole-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
59.93
TPSA
95.47
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2
Consensus LogP
1.95
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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