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CAS 1018584-61-6 [5-(3-Methoxyphenyl)isoxazol-3-yl]acetic acid molecular structure lightbox
CAS RN: 1018584-61-6

[5-(3-Methoxyphenyl)isoxazol-3-yl]acetic acid

  • Product code: SSC-002888
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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: 0.1g
  • 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 1018584-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1018584-61-6 / 2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetic acid

2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetic acid | 2-(5-(3-Methoxyphenyl)-1,2-oxazol-3-yl)acetic acid | RefChem:458523

Standard CAS: 1018584-61-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1018584-61-6
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
COC1=CC=CC(=C1)C2=CC(=NO2)CC(=O)O
InChI
InChI=1S/C12H11NO4/c1-16-10-4-2-3-8(5-10)11-6-9(13-17-11)7-12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKey
ZWHRIAJIMNCEDQ-UHFFFAOYSA-N
Synonyms
2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]acetic acid 2-(5-(3-Methoxyphenyl)-1,2-oxazol-3-yl)acetic acid RefChem:458523 859-424-7 [5-(3-methoxyphenyl)isoxazol-3-yl]acetic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.83
TPSA
72.56

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
1.5
Consensus LogP
1.74
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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