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CAS 171661-55-5 2-(Aminomethyl)-5-methylthiophene hydrochloride molecular structure lightbox
CAS RN: 171661-55-5

2-(Aminomethyl)-5-methylthiophene hydrochloride

  • Product code: SSC-075579
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 171661-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

171661-55-5 / (5-methylthiophen-2-yl)methanamine;hydrochloride

Standard CAS: 171661-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171661-55-5
Multi CAS
No
Molecular Formula
C6H10ClNS
Molecular Weight
163.670000
Exact Mass
163.022248
SMILES
CC1=CC=C(S1)CN.Cl
InChI
InChI=1S/C6H9NS.ClH/c1-5-2-3-6(4-7)8-5;/h2-3H,4,7H2,1H3;1H
InChIKey
COTMVCYERKXKDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.2
TPSA
26.02

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
1.94
Consensus LogP
1.86
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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