3-[(2-hydroxyethyl)amino]benzoic acid

• ChemBase ID: 265022
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1cc(NCCO)ccc1)O
• Canonical SMILES: OCCNc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H11NO3/c11-5-4-10-8-3-1-2-7(6-8)9(12)13/h1-3,6,10-11H,4-5H2,(H,12,13)
• InChIKey: UHQJCKKSQSGDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]benzoic acid
• Synonyms: 3-[(2-hydroxyethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD08445128
• PubChem SID: 164320932
• PubChem CID: 16228546

CALCULATED PROPERTIES

• Acid pKa: 4.868781
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41622245
• LogD (pH = 7.4): -2.1734347
• Log P: 0.11691446
• Molar Refractivity: 49.8003 cm^3
• Polarizability: 18.129595 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%