2-(2-aminoethoxy)-6-bromonaphthalene hydrochloride

• ChemBase ID: 263795
• Molecular Formular: C12H13BrClNO
• Molecular Mass: 302.59472
• Monoisotopic Mass: 300.98690372
• SMILES: c12c(cc(cc2)OCCN)ccc(c1)Br.Cl
• Canonical SMILES: NCCOc1ccc2c(c1)ccc(c2)Br.Cl
• InChI: InChI=1S/C12H12BrNO.ClH/c13-11-3-1-10-8-12(15-6-5-14)4-2-9(10)7-11;/h1-4,7-8H,5-6,14H2;1H
• InChIKey: YVCXYTNNZJXCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-6-bromonaphthalene hydrochloride
• IUPAC Traditional name: 2-(2-aminoethoxy)-6-bromonaphthalene hydrochloride
• Synonyms: 2-(2-aminoethoxy)-6-bromonaphthalene hydrochloride

Database IDs

• MDL Number: MFCD13196170
• PubChem SID: 164319705
• PubChem CID: 45792422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18477775
• LogD (pH = 7.4): 0.9208605
• Log P: 2.7768202
• Molar Refractivity: 64.544 cm^3
• Polarizability: 26.37227 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.404

Product Information

• Purity: 95%