[(5-bromothiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 243628
• Molecular Formular: C8H10BrNS
• Molecular Mass: 232.1407
• Monoisotopic Mass: 230.97173233
• SMILES: s1c(ccc1CNCC=C)Br
• Canonical SMILES: Brc1ccc(s1)CNCC=C
• InChI: InChI=1S/C8H10BrNS/c1-2-5-10-6-7-3-4-8(9)11-7/h2-4,10H,1,5-6H2
• InChIKey: OTPVZMZASIFZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromothiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(5-bromothiophen-2-yl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-[(5-bromothien-2-yl)methyl]prop-2-en-1-amine

Database IDs

• MDL Number: MFCD06379296
• PubChem SID: 164299538
• PubChem CID: 2449435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4330105
• LogD (pH = 7.4): 2.1478953
• Log P: 3.1104743
• Molar Refractivity: 52.1413 cm^3
• Polarizability: 20.451529 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.835

Product Information

• Purity: 95%