4-[(2-hydroxyethyl)amino]benzoic acid

• ChemBase ID: 257150
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1ccc(NCCO)cc1)O
• Canonical SMILES: OCCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H11NO3/c11-6-5-10-8-3-1-7(2-4-8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)
• InChIKey: ANBRVKSPNGDISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]benzoic acid
• Synonyms: 4-[(2-hydroxyethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD08444972
• PubChem SID: 164313060
• PubChem CID: 295565

CALCULATED PROPERTIES

• Acid pKa: 4.748658
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.43142992
• LogD (pH = 7.4): -2.2053916
• Log P: 0.41350484
• Molar Refractivity: 49.8003 cm^3
• Polarizability: 18.128891 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%