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CAS 1136-45-4 5-Methyl-3-phenylisoxazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1136-45-4

5-Methyl-3-phenylisoxazole-4-carboxylic acid

  • Product code: SSC-013687
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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: 10g
  • Available purity: ＞97%
  • 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 1136-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

1136-45-4 / 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid

5-Methyl-3-phenylisoxazole-4-carboxylic acid | 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- | ZL8HD4RP5B

Standard CAS: 1136-45-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1136-45-4
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey
PENHKTNQUJMHIR-UHFFFAOYSA-N
Synonyms
5-Methyl-3-phenylisoxazole-4-carboxylic acid 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- ZL8HD4RP5B NSC-76870 DTXSID3061556

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.64
TPSA
63.33

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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