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CAS 2006277-13-8 3-[(4-Chlorophenyl)[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid molecular structure lightbox
CAS RN: 2006277-13-8

3-[(4-Chlorophenyl)[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid

  • Product code: SSC-094469
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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 2006277-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2006277-13-8 / 3-[(4-chlorophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid

Standard CAS: 2006277-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-13-8
Multi CAS
No
Molecular Formula
C16H16ClNO5
Molecular Weight
337.750000
Exact Mass
337.071700
SMILES
C1CCOC(C1)OC(C2=CC=C(C=C2)Cl)C3=NOC=C3C(=O)O
InChI
InChI=1S/C16H16ClNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)
InChIKey
HNBPPTQZNNGEFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.43
TPSA
81.79

LogP / Solubility

WLOGP
3.66
MLOGP
3.24
XLogP3
2.8
Consensus LogP
3.23
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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