CAS RN: 1326814-81-6
5-(1-Methyl-2-pyrrolyl)isoxazole-3-carboxylic Acid
- Product code: SSC-039492
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
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1326814-81-6 / 5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carboxylic acid
Basic Information
CAS
1326814-81-6
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
SMILES
CN1C=CC=C1C2=CC(=NO2)C(=O)O
InChI
InChI=1S/C9H8N2O3/c1-11-4-2-3-7(11)8-5-6(9(12)13)10-14-8/h2-5H,1H3,(H,12,13)
InChIKey
BRRLYKWPVBTLOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.87
TPSA
68.26
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
0.7
Consensus LogP
1.1
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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