1-(5-bromothiophen-2-yl)ethan-1-amine

• ChemBase ID: 24554
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: s1c(ccc1Br)C(N)C
• Canonical SMILES: CC(c1ccc(s1)Br)N
• InChI: InChI=1S/C6H8BrNS/c1-4(8)5-2-3-6(7)9-5/h2-4H,8H2,1H3
• InChIKey: NYBMETYMNLJOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)ethanamine
• Synonyms: 1-(5-bromothiophen-2-yl)ethan-1-amine; 1-(5-Bromothien-2-yl)ethanamine

Database IDs

• MDL Number: MFCD05215403
• PubChem SID: 160987861
• PubChem CID: 4359396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5190336
• LogD (pH = 7.4): 0.8489445
• Log P: 2.3632193
• Molar Refractivity: 42.6228 cm^3
• Polarizability: 17.079823 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.954

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%