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

• ChemBase ID: 269515
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: c12c(C(CC1)N)cccc2Br.Cl
• Canonical SMILES: NC1CCc2c1cccc2Br.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-8-3-1-2-7-6(8)4-5-9(7)11;/h1-3,9H,4-5,11H2;1H
• InChIKey: UDQTVGHTIXPFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: 4-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride
• Synonyms: 4-bromo-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12761521
• PubChem SID: 164325425
• PubChem CID: 50988684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.59025514
• LogD (pH = 7.4): 0.21269923
• Log P: 2.4119911
• Molar Refractivity: 49.735 cm^3
• Polarizability: 19.295458 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%