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CAS 26494-58-6 (6-CHLORO-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL)ACETIC ACID molecular structure lightbox
CAS RN: 26494-58-6

(6-CHLORO-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL)ACETIC ACID

  • Product code: SSC-124398
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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 26494-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

26494-58-6 / 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetic acid

Standard CAS: 26494-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26494-58-6
Multi CAS
No
Molecular Formula
C10H8ClNO4
Molecular Weight
241.630000
Exact Mass
241.014185
SMILES
C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(=O)O
InChI
InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(3-6)12(4-10(14)15)9(13)5-16-8/h1-3H,4-5H2,(H,14,15)
InChIKey
CFZFARSJRUJYDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.94
TPSA
66.84

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.3
Consensus LogP
1.16
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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