7-bromo-6-methyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 243029
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c12cc(c(cc1CCCN2)C)Br
• Canonical SMILES: Brc1cc2NCCCc2cc1C
• InChI: InChI=1S/C10H12BrN/c1-7-5-8-3-2-4-12-10(8)6-9(7)11/h5-6,12H,2-4H2,1H3
• InChIKey: XEXVCAAHFVTTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-6-methyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7-bromo-6-methyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 7-bromo-6-methyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD22578577
• PubChem SID: 164298939
• PubChem CID: 71757147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0902855
• LogD (pH = 7.4): 3.2108777
• Log P: 3.212655
• Molar Refractivity: 56.8264 cm^3
• Polarizability: 20.687485 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.849

Product Information

• Purity: 95%