methyl[(5-methylthiophen-2-yl)methyl]amine hydrochloride

• ChemBase ID: 51091
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: s1c(ccc1C)CNC.Cl
• Canonical SMILES: CNCc1ccc(s1)C.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-6-3-4-7(9-6)5-8-2;/h3-4,8H,5H2,1-2H3;1H
• InChIKey: OQOUPFNJXCXICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methylthiophen-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(5-methylthiophen-2-yl)methyl]amine hydrochloride
• Synonyms: N-methyl-N-[(5-methylthien-2-yl)methyl]amine monohydrochloride; methyl[(5-methylthiophen-2-yl)methyl]amine hydrochloride; N-Methyl-1-(5-methyl-2-thienyl)methanamine hydrochloride; N-Methyl-N-[(5-methylthien-2-yl)methyl]amine hydrochloride; 2-Methyl-5-[(methylamino)methyl]thiophene hydrochloride 97%

Database IDs

• CAS Number: 912569-78-9
• MDL Number: MFCD07106798
• PubChem SID: 162055854
• PubChem CID: 17290686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0521297
• LogD (pH = 7.4): 0.1752751
• Log P: 2.0903368
• Molar Refractivity: 41.2522 cm^3
• Polarizability: 15.944911 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-169°C; 173 - 175°C
• Hydrophobicity(logP): 1.655

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%