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CAS 26747-90-0 2,4-dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate molecular structure lightbox
CAS RN: 26747-90-0

2,4-dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate

  • Product code: SSC-124894
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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 26747-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

26747-90-0 / 1,3-bis(3-isocyanato-4-methylphenyl)-1,3-diazetidine-2,4-dione

Standard CAS: 26747-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26747-90-0
Multi CAS
No
Molecular Formula
C18H12N4O4
Molecular Weight
348.300000
Exact Mass
348.085855
SMILES
CC1=C(C=C(C=C1)N2C(=O)N(C2=O)C3=CC(=C(C=C3)C)N=C=O)N=C=O
InChI
InChI=1S/C18H12N4O4/c1-11-3-5-13(7-15(11)19-9-23)21-17(25)22(18(21)26)14-6-4-12(2)16(8-14)20-10-24/h3-8H,1-2H3
InChIKey
LOCPTSFJZDIICR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
93.67
TPSA
99.48

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
5
Consensus LogP
4.06
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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