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CAS 72752-80-8 Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate molecular structure lightbox
CAS RN: 72752-80-8

Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate

  • Product code: SSC-182232
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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 72752-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

72752-80-8 / methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

Standard CAS: 72752-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72752-80-8
Multi CAS
No
Molecular Formula
C9H7NO4
Molecular Weight
193.160000
Exact Mass
193.037508
InChI
InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKey
FUJBKRLYHYJMNF-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
4
H-bond donors
1
Molar refractivity
48.17
TPSA
72.3

LogP / Solubility

WLOGP
0.91
MLOGP
0.8
XLogP3
1
Consensus LogP
0.9
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
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)
-3.25

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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