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CAS 136285-65-9 Ethyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate molecular structure lightbox
CAS RN: 136285-65-9

Ethyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

  • Product code: SSC-045190
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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: 100g
  • 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 136285-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

136285-65-9 / ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate

Standard CAS: 136285-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136285-65-9
Multi CAS
No
Molecular Formula
C14H18N2O6
Molecular Weight
310.300000
Exact Mass
310.116486
SMILES
CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H18N2O6/c1-5-21-12(17)9-7-6-8-10(16(19)20)11(9)15-13(18)22-14(2,3)4/h6-8H,5H2,1-4H3,(H,15,18)
InChIKey
NYCBXLQKKUBOGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
78.91
TPSA
107.77

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
3.1
Consensus LogP
2.99
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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

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