[email protected]
CAS 100872-83-1 ML346 molecular structure lightbox
CAS RN: 100872-83-1

ML346

Product Availability

Choose a grade to view its available package options.

8 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250429 100mg Out of stock Inquiry
Batchno.20260514 10mg In stock Shanghai Inquiry
Batchno.20250411 1g Out of stock Inquiry
Batchno.20260108 1mg In stock Shanghai Inquiry
Batchno.20260629 250mg Out of stock Inquiry
Batchno.20251112 25mg Out of stock Inquiry
Batchno.20260321 5mg In stock Shanghai Inquiry
Batchno.20250801 5mg / 10mg / 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-001613
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: 0.1g, 0.25g, 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 100872-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

100872-83-1 / 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

ML346 | CHEMBL5174805 | 5-(3-(4-Methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

Standard CAS: 100872-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100872-83-1
Multi CAS
Yes
Molecular Formula
C14H12N2O4
Molecular Weight
272.260000
Exact Mass
272.079707
SMILES
COC1=CC=C(C=C1)/C=C/C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKey
IXYLVJHFJKDHRM-NSCUHMNNSA-N
Synonyms
ML346 CHEMBL5174805 5-(3-(4-Methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione (E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.79
TPSA
84.5

LogP / Solubility

WLOGP
1
MLOGP
0.89
XLogP3
1.6
Consensus LogP
1.16
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us