methyl[1-(thiophen-2-yl)ethyl]amine hydrochloride

• ChemBase ID: 251908
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: c1(sccc1)C(NC)C.Cl
• Canonical SMILES: CNC(c1cccs1)C.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-6(8-2)7-4-3-5-9-7;/h3-6,8H,1-2H3;1H
• InChIKey: ZZZILEIXPLYHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(thiophen-2-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[1-(thiophen-2-yl)ethyl]amine hydrochloride
• Synonyms: N-methyl-N-(1-thien-2-ylethyl)amine hydrochloride; alpha,N-Dimethyl-2-thiophenemethylamine; N-Methyl-1-(2-thienyl)ethylamine hydrochloride; N-甲基-1-(2-噻吩基)乙胺盐酸盐

Database IDs

• CAS Number: 174316-28-0
• MDL Number: MFCD03306017
• PubChem SID: 164307818
• PubChem CID: 458575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2717705
• LogD (pH = 7.4): -0.01138244
• Log P: 1.8610511
• Molar Refractivity: 40.6147 cm^3
• Polarizability: 16.025997 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.465

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Salt Data: HCl