(4-bromothiophen-2-yl)methanamine

• ChemBase ID: 259293
• Molecular Formular: C5H6BrNS
• Molecular Mass: 192.07684
• Monoisotopic Mass: 190.9404322
• SMILES: c1c(scc1Br)CN
• Canonical SMILES: NCc1cc(cs1)Br
• InChI: InChI=1S/C5H6BrNS/c6-4-1-5(2-7)8-3-4/h1,3H,2,7H2
• InChIKey: XQRUUHBPUXOVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-2-yl)methanamine
• IUPAC Traditional name: (4-bromothiophen-2-yl)methanamine
• Synonyms: (4-bromothiophen-2-yl)methanamine

Database IDs

• CAS Number: 479090-38-5
• MDL Number: MFCD09878584; MFCD07786742
• PubChem SID: 164315203
• PubChem CID: 42282037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.059242
• LogD (pH = 7.4): 0.38869032
• Log P: 1.7806482
• Molar Refractivity: 39.0441 cm^3
• Polarizability: 15.245621 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%; 95+%; 98%