1-benzothiophen-2-ylmethanamine

• ChemBase ID: 80589
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: s1c(cc2c1cccc2)CN
• Canonical SMILES: NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
• InChIKey: WKYFWFHTABURGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-2-ylmethanamine
• IUPAC Traditional name: 1-benzothiophen-2-ylmethanamine
• Synonyms: Benzo[b]thiophen-2-ylmethylamine; 2-(Aminomethyl)benzo[b]thiophene; 1-benzothiophen-2-ylmethylamine; (1-benzothien-2-ylmethyl)amine hydrochloride; (1-benzothien-2-ylmethyl)amine; Benzo[b]thiophen-2-ylmethanamine; 1-benzothiophen-2-ylmethanamine

Database IDs

• CAS Number: 6314-43-8
• MDL Number: MFCD00965305; MFCD03306018
• PubChem SID: 162067709
• PubChem CID: 237074

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

Physical Property

• Melting Point: 56 - 58°C
• Partition Coefficient: 1.942
• Hydrophobicity(logP): 2.124

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl