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CAS 173604-87-0 (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl carbonate molecular structure lightbox
CAS RN: 173604-87-0

(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl carbonate

  • Product code: SSC-076242
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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: ＞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 173604-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

173604-87-0 / (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate

Standard CAS: 173604-87-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
173604-87-0
Multi CAS
No
Molecular Formula
C12H9NO8
Molecular Weight
295.200000
Exact Mass
295.032816
SMILES
CC1=C(OC(=O)O1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO8/c1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-5H,6H2,1H3
InChIKey
MZGIKNSLLFWGKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
65.89
TPSA
122.02

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Oxidizer Environmental Hazard
Signal
Danger
GHS Hazard Statements
H272 (66.7%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids] H411 (66.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P220, P273, P280, P370+P378, P391, and P501

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