4-[(3-hydroxypropyl)amino]benzoic acid

• ChemBase ID: 171217
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1c(ccc(c1)NCCCO)C(=O)O
• Canonical SMILES: OCCCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H13NO3/c12-7-1-6-11-9-4-2-8(3-5-9)10(13)14/h2-5,11-12H,1,6-7H2,(H,13,14)
• InChIKey: LPIGVMNRPMKEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxypropyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(3-hydroxypropyl)amino]benzoic acid
• Synonyms: 4-[(3-Hydroxypropyl)amino]benzoic Acid

Database IDs

• CAS Number: 518336-11-3
• PubChem SID: 164227127
• PubChem CID: 4738992

CALCULATED PROPERTIES

• Acid pKa: 4.8596473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3855199
• LogD (pH = 7.4): -2.1412687
• Log P: 0.21075386
• Molar Refractivity: 54.6657 cm^3
• Polarizability: 19.960436 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H952570

An antibacterial agent.

REFERENCES

• Brown, D.G., et al.: J. Mol. Biol., 226, 481 (1992)