5-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 262476
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: c12c(ccc(c1)Br)C(CC2)N.Cl
• Canonical SMILES: Brc1ccc2c(c1)CCC2N.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-7-2-3-8-6(5-7)1-4-9(8)11;/h2-3,5,9H,1,4,11H2;1H
• InChIKey: GLGQSSHHFWJLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride
• Synonyms: 5-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12761523
• PubChem SID: 164318386
• PubChem CID: 45792085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5929476
• LogD (pH = 7.4): 0.17813845
• Log P: 2.4119911
• Molar Refractivity: 49.735 cm^3
• Polarizability: 19.294127 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%