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CAS 100219-71-4 (6-Bromo-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid molecular structure lightbox
CAS RN: 100219-71-4

(6-Bromo-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

  • Product code: SSC-000646
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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 100219-71-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

100219-71-4 / 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)acetic acid

(6-bromo-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid | MFCD00700893 | 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)acetic acid

Standard CAS: 100219-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100219-71-4
Multi CAS
No
Molecular Formula
C9H6BrNO4
Molecular Weight
272.050000
Exact Mass
270.948020
SMILES
C1=CC2=C(C=C1Br)OC(=O)N2CC(=O)O
InChI
InChI=1S/C9H6BrNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKey
SQNUVNXWEMZEKN-UHFFFAOYSA-N
Synonyms
(6-bromo-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid MFCD00700893 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)acetic acid 3(2H)-Benzoxazoleacetic acid, 6-bromo-2-oxo- 2-(6-bromo-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.81
TPSA
72.44

LogP / Solubility

WLOGP
1.44
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-3.36

Drug-likeness / Medicinal Chemistry

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

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