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CAS 13610-53-2 2-(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 13610-53-2

2-(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)PROPANOIC ACID

  • Product code: SSC-044971
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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 13610-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

13610-53-2 / 2-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid

Standard CAS: 13610-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13610-53-2
Multi CAS
No
Molecular Formula
C10H9NO4
Molecular Weight
207.180000
Exact Mass
207.053158
SMILES
CC(C(=O)O)N1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C10H9NO4/c1-6(9(12)13)11-7-4-2-3-5-8(7)15-10(11)14/h2-6H,1H3,(H,12,13)
InChIKey
UUBVLNODMJCOTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.82
TPSA
72.44

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.3
Consensus LogP
1.21
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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