4-(2-aminoethyl)benzene-1,3-diol hydrochloride

• ChemBase ID: 268358
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1(cc(ccc1CCN)O)O.Cl
• Canonical SMILES: NCCc1ccc(cc1O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)5-8(6)11;/h1-2,5,10-11H,3-4,9H2;1H
• InChIKey: GBHIWVGWSZHYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzene-1,3-diol hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)benzene-1,3-diol hydrochloride
• Synonyms: 4-(2-aminoethyl)benzene-1,3-diol hydrochloride

Database IDs

• MDL Number: MFCD00798944
• PubChem SID: 164324268
• PubChem CID: 50988720

CALCULATED PROPERTIES

• Acid pKa: 9.799341
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1968102
• LogD (pH = 7.4): -1.1851732
• Log P: 0.10992938
• Molar Refractivity: 43.2482 cm^3
• Polarizability: 16.666666 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.049

Product Information

• Purity: 95%