(3-methylthiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 55774
• Molecular Formular: C6H10ClNS
• Molecular Mass: 163.6683
• Monoisotopic Mass: 163.02224801
• SMILES: c1(c(ccs1)C)CN.Cl
• Canonical SMILES: NCc1sccc1C.Cl
• InChI: InChI=1S/C6H9NS.ClH/c1-5-2-3-8-6(5)4-7;/h2-3H,4,7H2,1H3;1H
• InChIKey: ZVARVCZSIXJDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylthiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-methylthiophen-2-yl)methanamine hydrochloride
• Synonyms: [(3-Methyl-2-thienyl)methyl]amine hydrochloride; (3-methylthien-2-yl)methylamine hydrochloride

Database IDs

• CAS Number: 104163-35-1
• MDL Number: MFCD09971550
• PubChem SID: 162060537
• PubChem CID: 42926685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4018543
• LogD (pH = 7.4): -0.15536062
• Log P: 1.5253171
• Molar Refractivity: 36.4625 cm^3
• Polarizability: 14.098844 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%