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CAS 54817-67-3 2-(methylamino)-1-thiophen-2-ylpropan-1-one:hydrochloride molecular structure lightbox
CAS RN: 54817-67-3

2-(methylamino)-1-thiophen-2-ylpropan-1-one:hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54817-67-3
  • Purity/Analytical Methods: >99.0%
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54817-67-3 / 2-(methylamino)-1-thiophen-2-ylpropan-1-one;hydrochloride

Standard CAS: 54817-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54817-67-3
Multi CAS
No
Molecular Formula
C8H12CLNOS
Molecular Weight
205.710000
Exact Mass
205.032813
InChI
InChI=1S/C8H11NOS.ClH/c1-6(9-2)8(10)7-4-3-5-11-7;/h3-6,9H,1-2H3;1H
InChIKey
BIZHFBWZOILAFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.42
TPSA
29.1

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.96
Consensus LogP
1.88
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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