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

• ChemBase ID: 265128
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: c12c(ccc(c1)Br)C(CC2)N
• Canonical SMILES: Brc1ccc2c(c1)CCC2N
• InChI: InChI=1S/C9H10BrN/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,9H,1,4,11H2
• InChIKey: IEUKCNPRRGOGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185122-74-1
• MDL Number: MFCD07373956
• PubChem SID: 164321038
• PubChem CID: 22228388

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: 53 - 55°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%; 98%