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CAS 1195552-73-8 4-Methylbenzo[d]isoxazol-3-ol molecular structure lightbox
CAS RN: 1195552-73-8

4-Methylbenzo[d]isoxazol-3-ol

  • Product code: SSC-020078
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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 1195552-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1195552-73-8 / 4-methyl-1,2-benzoxazol-3-one

4-Methylbenzo[d]isoxazol-3-ol | 4-methyl-1,2-benzisoxazol-3(2H)-one | MFCD23135668

Standard CAS: 1195552-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195552-73-8
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
SMILES
CC1=C2C(=CC=C1)ONC2=O
InChI
InChI=1S/C8H7NO2/c1-5-3-2-4-6-7(5)8(10)9-11-6/h2-4H,1H3,(H,9,10)
InChIKey
UGACBUZJRUUUFQ-UHFFFAOYSA-N
Synonyms
4-Methylbenzo[d]isoxazol-3-ol 4-methyl-1,2-benzisoxazol-3(2H)-one MFCD23135668 4-Methylbenzo[d]isoxazol-3(2H)-one 4-Methylbenzisoxazol-3(2H)-one

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.57
TPSA
46

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.5
Consensus LogP
1.39
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-2.61

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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