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CAS 16536-30-4 Bis(2,4-dinitrophenyl) Oxalate [Chemiluminescence reagent for the determination of fluorescent compounds by HPLC and FIA] molecular structure lightbox
CAS RN: 16536-30-4

Bis(2,4-dinitrophenyl) Oxalate [Chemiluminescence reagent for the determination of fluorescent compounds by HPLC and FIA]

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 1g In stock Inquiry
Batchno.20260504 250mg Out of stock Inquiry
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Batchno.20250312 1g In stock Shanghai, Hebei Inquiry
  • Product code: ICTA5303
  • Purity/Analytical Methods: >98.0%(T)
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16536-30-4 / bis(2,4-dinitrophenyl) oxalate

Standard CAS: 16536-30-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16536-30-4
Multi CAS
No
Molecular Formula
C14H6N4O12
Molecular Weight
422.220000
Exact Mass
421.998222
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H
InChIKey
CBZOGAWUNMFXFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
12
Molar refractivity
90.77
TPSA
225.16

LogP / Solubility

WLOGP
1.83
MLOGP
1.64
XLogP3
2.8
Consensus LogP
2.09
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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