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CAS 1864060-98-9 3-(2-AMinoacetyl)-2,5-dibroMothiophene Hydrochloride molecular structure lightbox
CAS RN: 1864060-98-9

3-(2-AMinoacetyl)-2,5-dibroMothiophene Hydrochloride

  • Product code: SSC-086498
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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, 0.25g, 0.1g
  • Available purity: ≥95%
  • 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 1864060-98-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1864060-98-9 / 2-amino-1-(2,5-dibromothiophen-3-yl)ethanone;hydrochloride

Standard CAS: 1864060-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1864060-98-9
Multi CAS
No
Molecular Formula
C6H6Br2ClNOS
Molecular Weight
335.440000
Exact Mass
334.820490
SMILES
C1=C(SC(=C1C(=O)CN)Br)Br.Cl
InChI
InChI=1S/C6H5Br2NOS.ClH/c7-5-1-3(4(10)2-9)6(8)11-5;/h1H,2,9H2;1H
InChIKey
MMHBKJXHUMFCLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.35
TPSA
43.09

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

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

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