[email protected]
CAS 1026573-04-5 2-(3-methylbenzyl)-1,3,4-oxadiazole molecular structure lightbox
CAS RN: 1026573-04-5

2-(3-methylbenzyl)-1,3,4-oxadiazole

  • Product code: SSC-003933
GET A QUOTE
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
Request Bulk Quote

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 1026573-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1026573-04-5 / 2-[(3-methylphenyl)methyl]-1,3,4-oxadiazole

2-(3-methylbenzyl)-1,3,4-oxadiazole | 2-[(3-methylphenyl)methyl]-1,3,4-oxadiazole | DTXSID90445648

Standard CAS: 1026573-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1026573-04-5
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
CC1=CC(=CC=C1)CC2=NN=CO2
InChI
InChI=1S/C10H10N2O/c1-8-3-2-4-9(5-8)6-10-12-11-7-13-10/h2-5,7H,6H2,1H3
InChIKey
TVHIAQSXFHMUMD-UHFFFAOYSA-N
Synonyms
2-(3-methylbenzyl)-1,3,4-oxadiazole 2-[(3-methylphenyl)methyl]-1,3,4-oxadiazole DTXSID90445648 MFCD16877053 AKOS005145986

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.28
TPSA
38.92

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.38

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