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CAS 1351238-59-9 Methyl 5-((tert-butoxycarbonyl)amino)-4-nitrothiophene-2-carboxylate molecular structure lightbox
CAS RN: 1351238-59-9

Methyl 5-((tert-butoxycarbonyl)amino)-4-nitrothiophene-2-carboxylate

  • Product code: SSC-043049
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1351238-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 4 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1351238-59-9 / methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrothiophene-2-carboxylate

Standard CAS: 1351238-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351238-59-9
Multi CAS
No
Molecular Formula
C11H14N2O6S
Molecular Weight
302.310000
Exact Mass
302.057257
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(S1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O6S/c1-11(2,3)19-10(15)12-8-6(13(16)17)5-7(20-8)9(14)18-4/h5H,1-4H3,(H,12,15)
InChIKey
ZDDUVANGKSMLPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
72.17
TPSA
107.77

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
3.1
Consensus LogP
2.79
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.58

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
1.5

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