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CAS 1081-30-7 5-Isoxazolecarboxylic acid, 3-phenyl-, methyl ester molecular structure lightbox
CAS RN: 1081-30-7

5-Isoxazolecarboxylic acid, 3-phenyl-, methyl ester

  • Product code: SSC-009367
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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 1081-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1081-30-7 / methyl 3-phenyl-1,2-oxazole-5-carboxylate

Methyl 3-phenylisoxazole-5-carboxylate | methyl 3-phenyl-1,2-oxazole-5-carboxylate | 5-Isoxazolecarboxylic acid, 3-phenyl-, methyl ester

Standard CAS: 1081-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1081-30-7
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
COC(=O)C1=CC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C11H9NO3/c1-14-11(13)10-7-9(12-15-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
SSDKYDGBJLXLAO-UHFFFAOYSA-N
Synonyms
Methyl 3-phenylisoxazole-5-carboxylate methyl 3-phenyl-1,2-oxazole-5-carboxylate 5-Isoxazolecarboxylic acid, 3-phenyl-, methyl ester MFCD00837810 3-phenylisoxazole-5-carboxylic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.28
TPSA
52.33

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.45

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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