1-benzothiophen-7-ylmethanamine

• ChemBase ID: 75992
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: s1c2c(cccc2CN)cc1
• Canonical SMILES: NCc1cccc2c1scc2
• InChI: InChI=1S/C9H9NS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H,6,10H2
• InChIKey: PRBCWMLRLHKHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-7-ylmethanamine
• IUPAC Traditional name: 1-benzothiophen-7-ylmethanamine
• Synonyms: benzo[b]thien-7-ylmethylamine; 1-benzothiophen-7-ylmethanamine; 1-(1-Benzothien-7-yl)methylamine; 7-(Aminomethyl)benzo[b]thiophene 97%

Database IDs

• CAS Number: 880251-15-0
• MDL Number: MFCD08572210
• PubChem SID: 162040910
• PubChem CID: 16640612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0179504
• LogD (pH = 7.4): -0.121795945
• Log P: 1.975039
• Molar Refractivity: 47.8715 cm^3
• Polarizability: 19.912485 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold

Product Information

• Purity: 95%; 97%