1-benzothiophen-2-ylmethanamine hydrochloride

• ChemBase ID: 55605
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: s1c(cc2c1cccc2)CN.Cl
• Canonical SMILES: NCc1cc2c(s1)cccc2.Cl
• InChI: InChI=1S/C9H9NS.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-5H,6,10H2;1H
• InChIKey: DGXQRMAGSLCKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-2-ylmethanamine hydrochloride
• IUPAC Traditional name: 1-benzothiophen-2-ylmethanamine hydrochloride
• Synonyms: (1-Benzothien-2-ylmethyl)amine hydrochloride

Database IDs

• CAS Number: 6314-43-8
• MDL Number: MFCD03306018
• PubChem SID: 162060368
• PubChem CID: 16956075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7330165
• LogD (pH = 7.4): 0.7139376
• Log P: 2.1074784
• Molar Refractivity: 47.6556 cm^3
• Polarizability: 19.915094 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false