(5-bromo-1-benzothiophen-3-yl)methanamine

• ChemBase ID: 92529
• Molecular Formular: C9H8BrNS
• Molecular Mass: 242.13552
• Monoisotopic Mass: 240.95608226
• SMILES: s1cc(c2c1ccc(c2)Br)CN
• Canonical SMILES: NCc1csc2c1cc(Br)cc2
• InChI: InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
• InChIKey: DVYWOASQESEKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-benzothiophen-3-yl)methanamine
• IUPAC Traditional name: (5-bromo-1-benzothiophen-3-yl)methanamine
• Synonyms: (5-Bromo-3-benzo[b]thienyl)methylamine 97%

Database IDs

• CAS Number: 744985-64-6
• MDL Number: MFCD08271889
• PubChem SID: 162079227
• PubChem CID: 7537503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22758213
• LogD (pH = 7.4): 0.8246756
• Log P: 2.7437916
• Molar Refractivity: 55.4943 cm^3
• Polarizability: 22.551907 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36.5-38°C