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CAS 74052-97-4 2,1-Benzisoxazole-3-carboxaldehyde (9CI) molecular structure lightbox
CAS RN: 74052-97-4

2,1-Benzisoxazole-3-carboxaldehyde (9CI)

  • Product code: SSC-183460
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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
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 74052-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Beijing Inquiry

74052-97-4 / 2,1-benzoxazole-3-carbaldehyde

Standard CAS: 74052-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
74052-97-4
Multi CAS
No
Molecular Formula
C8H5NO2
Molecular Weight
147.130000
Exact Mass
147.032028
InChI
InChI=1S/C8H5NO2/c10-5-8-6-3-1-2-4-7(6)9-11-8/h1-5H
InChIKey
ZVXWZPZFZOHXRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.4
TPSA
43.1

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.5
Consensus LogP
1.53
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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