1-(3-aminophenyl)ethane-1,2-diol

• ChemBase ID: 242584
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1(cc(N)ccc1)C(O)CO
• Canonical SMILES: OCC(c1cccc(c1)N)O
• InChI: InChI=1S/C8H11NO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,10-11H,5,9H2
• InChIKey: WLEZORZJBMDTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)ethane-1,2-diol
• IUPAC Traditional name: 1-(3-aminophenyl)ethane-1,2-diol
• Synonyms: 1-(3-aminophenyl)ethane-1,2-diol

Database IDs

• MDL Number: MFCD16702548
• PubChem SID: 164298494
• PubChem CID: 14997033

CALCULATED PROPERTIES

• Acid pKa: 13.717471
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.27147064
• LogD (pH = 7.4): -0.2535978
• Log P: -0.25336486
• Molar Refractivity: 43.5368 cm^3
• Polarizability: 16.38674 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.026

Product Information

• Purity: 95%