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CAS 1020252-22-5 2-[(2,2-DiMethyl-4,6-dioxo-[1,3]dioxan-5-ylideneMethyl)-aMino]-benzonitrile molecular structure lightbox
CAS RN: 1020252-22-5

2-[(2,2-DiMethyl-4,6-dioxo-[1,3]dioxan-5-ylideneMethyl)-aMino]-benzonitrile

  • Product code: SSC-003259
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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: 5g
  • Available purity: ＞97%
  • 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 1020252-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

1020252-22-5 / 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile

2-(((2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)amino)benzonitrile | MFCD00170562 | 2-[(2,2-DiMethyl-4,6-dioxo-[1,3]dioxan-5-ylideneMethyl)-aMino]-benzonitrile

Standard CAS: 1020252-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1020252-22-5
Multi CAS
No
Molecular Formula
C14H12N2O4
Molecular Weight
272.260000
Exact Mass
272.079707
SMILES
CC1(OC(=O)C(=CNC2=CC=CC=C2C#N)C(=O)O1)C
InChI
InChI=1S/C14H12N2O4/c1-14(2)19-12(17)10(13(18)20-14)8-16-11-6-4-3-5-9(11)7-15/h3-6,8,16H,1-2H3
InChIKey
AMNDDWQGIGDDGU-UHFFFAOYSA-N
Synonyms
2-(((2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)amino)benzonitrile MFCD00170562 2-[(2,2-DiMethyl-4,6-dioxo-[1,3]dioxan-5-ylideneMethyl)-aMino]-benzonitrile 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile 2-(((4,4-DIMETHYL-2,6-DIOXO-3,5-DIOXANYLIDENE)METHYL)AMINO)BENZENECARBONITRILE

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
69.13
TPSA
88.42

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
2.7
Consensus LogP
1.96
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-3.18

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

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