[email protected]
CAS 178747-81-4 4-methoxybenzo[d]isoxazol-3(2H)-one molecular structure lightbox
CAS RN: 178747-81-4

4-methoxybenzo[d]isoxazol-3(2H)-one

  • Product code: SSC-079545
GET A QUOTE
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: 2
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 178747-81-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

178747-81-4 / 4-methoxy-1,2-benzoxazol-3-one

Standard CAS: 178747-81-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178747-81-4
Multi CAS
No
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
COC1=CC=CC2=C1C(=O)NO2
InChI
InChI=1S/C8H7NO3/c1-11-5-3-2-4-6-7(5)8(10)9-12-6/h2-4H,1H3,(H,9,10)
InChIKey
LYGCVGSYMVVZKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.39
TPSA
55.23

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us