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CAS 4127-53-1 3-Methylbenzo[c]isoxazole molecular structure lightbox
CAS RN: 4127-53-1

3-Methylbenzo[c]isoxazole

  • Product code: SSC-149716
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 10g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4127-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
10g ≥95% 3 In Stock Beijing Inquiry
5g ≥95% 1 In Stock Beijing Inquiry

4127-53-1 / 3-methyl-2,1-benzoxazole

Standard CAS: 4127-53-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4127-53-1
Multi CAS
Yes
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
InChI
InChI=1S/C8H7NO/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3
InChIKey
ZOQDGMRYMRFKRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
38.75
TPSA
26.03

LogP / Solubility

WLOGP
2.14
MLOGP
1.87
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately 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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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