CAS RN: 851075-63-3
6-Benzoxazolecarboxylic acid, 2-amino-, methyl ester
- Product code: SSC-193174
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
- Available purity: >97%
- Inventory rows with stock: 3
- 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.
851075-63-3 / methyl 2-amino-1,3-benzoxazole-6-carboxylate
Basic Information
CAS
851075-63-3
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
InChI
InChI=1S/C9H8N2O3/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
InChIKey
SBAXJJRFJSWBGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
49.76
TPSA
78.35
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
1.7
Consensus LogP
1.32
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.04
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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