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CAS 1418117-90-4 2-(AMinoMethyl)-5-nitrothiophene Hydrochloride molecular structure lightbox
CAS RN: 1418117-90-4

2-(AMinoMethyl)-5-nitrothiophene Hydrochloride

  • Product code: SSC-052509
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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: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 1418117-90-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

1418117-90-4 / (5-nitrothiophen-2-yl)methanamine;hydrochloride

Standard CAS: 1418117-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1418117-90-4
Multi CAS
No
Molecular Formula
C5H7ClN2O2S
Molecular Weight
194.640000
Exact Mass
193.991676
SMILES
C1=C(SC(=C1)[N+](=O)[O-])CN.Cl
InChI
InChI=1S/C5H6N2O2S.ClH/c6-3-4-1-2-5(10-4)7(8)9;/h1-2H,3,6H2;1H
InChIKey
YYXXJIRIYPXWFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.11
TPSA
69.16

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

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