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CAS 115132-84-8 THIOPHEN-3-YLMETHYL-AMMONIUM CHLORIDE molecular structure lightbox
CAS RN: 115132-84-8

THIOPHEN-3-YLMETHYL-AMMONIUM CHLORIDE

  • Product code: SSC-014839
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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: 1g, 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 115132-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

115132-84-8 / thiophen-3-ylmethanamine;hydrochloride

thiophen-3-ylmethanamine hydrochloride | MFCD03306024 | 3-(AMINOMETHYL)THIOPHENE HYDROCHLORIDE

Standard CAS: 115132-84-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115132-84-8
Multi CAS
Yes
Molecular Formula
C5H8ClNS
Molecular Weight
149.640000
Exact Mass
149.006598
SMILES
C1=CSC=C1CN.Cl
InChI
InChI=1S/C5H7NS.ClH/c6-3-5-1-2-7-4-5;/h1-2,4H,3,6H2;1H
InChIKey
CUWJIHMNGIOCCE-UHFFFAOYSA-N
Synonyms
thiophen-3-ylmethanamine hydrochloride MFCD03306024 3-(AMINOMETHYL)THIOPHENE HYDROCHLORIDE (3-thienylmethyl)amine hydrochloride 3-Thiophenemethanamine, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.46
TPSA
26.02

LogP / Solubility

WLOGP
1.63
MLOGP
1.43
XLogP3
1.63
Consensus LogP
1.56
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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