1-benzothiophen-5-ylmethanamine

• ChemBase ID: 75953
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: s1c2c(cc(cc2)CN)cc1
• Canonical SMILES: NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
• InChIKey: QUXRGPGYJFNJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-5-ylmethanamine
• IUPAC Traditional name: 1-benzothiophen-5-ylmethanamine
• Synonyms: 1-benzothiophen-5-ylmethylamine; 1-benzothiophen-5-ylmethanamine; (Benzo[b]thiophen-5-yl)methylamine; 5-(Aminomethyl)benzo[b]thiophene 95%; (1-benzothien-5-ylmethyl)amine

Database IDs

• CAS Number: 56540-52-4
• MDL Number: MFCD04974043
• PubChem SID: 162040871
• PubChem CID: 2795448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0032201
• LogD (pH = 7.4): 0.006046568
• Log P: 1.975039
• Molar Refractivity: 47.8715 cm^3
• Polarizability: 19.910662 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C
• Hydrophobicity(logP): 2.124

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%