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CAS 57113-90-3 Methyl 2-(tert-Butoxycarbonylamino)-3-nitrobenzoate molecular structure lightbox
CAS RN: 57113-90-3

Methyl 2-(tert-Butoxycarbonylamino)-3-nitrobenzoate

  • Product code: SSC-165217
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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: 5g
  • 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 57113-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

57113-90-3 / methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate

Standard CAS: 57113-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57113-90-3
Multi CAS
No
Molecular Formula
C13H16N2O6
Molecular Weight
296.280000
Exact Mass
296.100836
InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
InChIKey
VEDIIGMQOAWKGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
74.29
TPSA
107.77

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-2.59

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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