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CAS 873055-55-1 2,4-di-tert-butyl-5-nitrophenyl methyl carbonate molecular structure lightbox
CAS RN: 873055-55-1

2,4-di-tert-butyl-5-nitrophenyl methyl carbonate

  • Product code: SSC-197120
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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 873055-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

873055-55-1 / (2,4-ditert-butyl-5-nitrophenyl) methyl carbonate

Standard CAS: 873055-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
873055-55-1
Multi CAS
No
Molecular Formula
C16H23NO5
Molecular Weight
309.360000
Exact Mass
309.157623
InChI
InChI=1S/C16H23NO5/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20/h8-9H,1-7H3
InChIKey
QBDLLAFFRJOLHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
83.53
TPSA
78.67

LogP / Solubility

WLOGP
4.34
MLOGP
3.83
XLogP3
5.3
Consensus LogP
4.49
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

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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