5-(2-aminoethyl)-2-hydroxybenzoic acid

• ChemBase ID: 801067
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(C(=O)O)c(ccc(c1)CCN)O
• Canonical SMILES: NCCc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H11NO3/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,5,11H,3-4,10H2,(H,12,13)
• InChIKey: UVHVULDKNLJNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(2-aminoethyl)-2-hydroxybenzoic acid
• Synonyms: 5-(2-Amino-ethyl)-2-hydroxy-benzoic acid

Database IDs

• CAS Number: 4900-26-9

CALCULATED PROPERTIES

• Acid pKa: 2.7292917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8715143
• LogD (pH = 7.4): -0.87243986
• Log P: -0.871139
• Molar Refractivity: 48.5235 cm^3
• Polarizability: 18.412048 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%