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CAS 12769-16-3 ORACET BLUE molecular structure lightbox
CAS RN: 12769-16-3

ORACET BLUE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250428 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: SSC-035172
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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 12769-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

12769-16-3 / 1-anilino-4-(methylamino)anthracene-9,10-dione

Standard CAS: 12769-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12769-16-3
Multi CAS
No
Molecular Formula
C21H16N2O2
Molecular Weight
328.400000
Exact Mass
328.121178
SMILES
CNC1=C2C(=C(C=C1)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O
InChI
InChI=1S/C21H16N2O2/c1-22-16-11-12-17(23-13-7-3-2-4-8-13)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12,22-23H,1H3
InChIKey
TVBNRFCUTVWHQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
99.02
TPSA
58.2

LogP / Solubility

WLOGP
4.25
MLOGP
3.75
XLogP3
5.5
Consensus LogP
4.5
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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