[email protected]
CAS 106850-17-3 2-Thiophenecarboxylicacid,5-amino-4-nitro-,methylester(9CI) molecular structure lightbox
CAS RN: 106850-17-3

2-Thiophenecarboxylicacid,5-amino-4-nitro-,methylester(9CI)

  • Product code: SSC-008343
GET A QUOTE
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, 0.25g, 0.1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 106850-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 2 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
0.1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

106850-17-3 / methyl 5-amino-4-nitrothiophene-2-carboxylate

3-Nitrobenzenesulfonamide | Benzenesulfonamide, 3-nitro- | m-Nitrobenzenesulfonamide

Standard CAS: 106850-17-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106850-17-3
Multi CAS
Yes
Molecular Formula
C6H6N2O4S
Molecular Weight
202.190000
Exact Mass
202.004828
SMILES
COC(=O)C1=CC(=C(S1)N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,7H2,1H3
InChIKey
QNZKSILGWVCZJH-UHFFFAOYSA-N
Synonyms
3-Nitrobenzenesulfonamide Benzenesulfonamide, 3-nitro- m-Nitrobenzenesulfonamide 3-Nitrobenzolesulfamide Benzenesulfonamide, m-nitro-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
46.73
TPSA
95.46

LogP / Solubility

WLOGP
1.03
MLOGP
0.9
XLogP3
1.8
Consensus LogP
1.24
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us