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CAS 116313-94-1 Nitecapone molecular structure lightbox
CAS RN: 116313-94-1

Nitecapone

Product Availability

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260325 5mg / 10mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250516 100mg In stock Shanghai Inquiry
Batchno.20250613 1g Out of stock Inquiry
Batchno.20250702 250mg Out of stock Inquiry
Batchno.20250925 50mg In stock Shanghai Inquiry
  • Product code: SSC-016387
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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: 0.1g
  • 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 116313-94-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

116313-94-1 / 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

Nitecapone | Nitecapona | OR-462

Standard CAS: 116313-94-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116313-94-1
Multi CAS
No
Molecular Formula
C12H11NO6
Molecular Weight
265.220000
Exact Mass
265.058637
SMILES
CC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKey
UPMRZALMHVUCIN-UHFFFAOYSA-N
Synonyms
Nitecapone Nitecapona OR-462 Nitecaponum 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
65.77
TPSA
117.74

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.2
Consensus LogP
1.39
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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