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CAS 91-96-3 N,N’-Bis(acetoacetyl)-o-toluidine molecular structure lightbox
CAS RN: 91-96-3

N,N’-Bis(acetoacetyl)-o-toluidine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 5g In stock Shanghai Inquiry
  • Product code: SSC-203777
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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: 25g
  • 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 91-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

91-96-3 / N-[2-methyl-4-[3-methyl-4-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide

Standard CAS: 91-96-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91-96-3
Multi CAS
Yes
Molecular Formula
C22H24N2O4
Molecular Weight
380.400000
Exact Mass
380.173607
InChI
InChI=1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)
InChIKey
CRRLDLPBQWRVGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
109.21
TPSA
92.34

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.4
Consensus LogP
3.53
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.34

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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