4-[2-(dimethylamino)ethyl]benzene-1,2-diol hydrobromide

• ChemBase ID: 242805
• Molecular Formular: C10H16BrNO2
• Molecular Mass: 262.14354
• Monoisotopic Mass: 261.03644076
• SMILES: c1(c(ccc(c1)CCN(C)C)O)O.Br
• Canonical SMILES: CN(CCc1ccc(c(c1)O)O)C.Br
• InChI: InChI=1S/C10H15NO2.BrH/c1-11(2)6-5-8-3-4-9(12)10(13)7-8;/h3-4,7,12-13H,5-6H2,1-2H3;1H
• InChIKey: BJOVIRHSZCTSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]benzene-1,2-diol hydrobromide
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]benzene-1,2-diol hydrobromide
• Synonyms: 4-[2-(dimethylamino)ethyl]benzene-1,2-diol hydrobromide

Database IDs

• MDL Number: MFCD22578520
• PubChem SID: 164298715
• PubChem CID: 71442477

CALCULATED PROPERTIES

• Acid pKa: 9.741245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6800369
• LogD (pH = 7.4): -0.17759511
• Log P: 1.0448291
• Molar Refractivity: 53.3175 cm^3
• Polarizability: 20.349558 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%