7-bromo-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 70897
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: N1CCCc2ccc(cc12)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)NCCC2.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-8-4-3-7-2-1-5-11-9(7)6-8;/h3-4,6,11H,1-2,5H2;1H
• InChIKey: KPGKNWBIPSLETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 7-bromo-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 7-Bromo-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• CAS Number: 1195901-53-1
• MDL Number: MFCD09026780
• PubChem SID: 162036605
• PubChem CID: 44784832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6568735
• LogD (pH = 7.4): 2.6986737
• Log P: 2.6992338
• Molar Refractivity: 51.7852 cm^3
• Polarizability: 18.937267 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%