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CAS 737802-51-6 1,2-Benzisoxazole-5-carboxylicacid,3-amino-,methylester(9CI) molecular structure lightbox
CAS RN: 737802-51-6

1,2-Benzisoxazole-5-carboxylicacid,3-amino-,methylester(9CI)

  • Product code: SSC-183198
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 737802-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

737802-51-6 / methyl 3-amino-1,2-benzoxazole-5-carboxylate

Standard CAS: 737802-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
737802-51-6
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
InChI
InChI=1S/C9H8N2O3/c1-13-9(12)5-2-3-7-6(4-5)8(10)11-14-7/h2-4H,1H3,(H2,10,11)
InChIKey
STRGTYJXXMRLDC-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
1.2
Consensus LogP
1.15
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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