4-amino-3-(3-carboxypropyl)benzoic acid

• ChemBase ID: 260736
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1cc(c(cc1)N)CCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCc1cc(ccc1N)C(=O)O
• InChI: InChI=1S/C11H13NO4/c12-9-5-4-8(11(15)16)6-7(9)2-1-3-10(13)14/h4-6H,1-3,12H2,(H,13,14)(H,15,16)
• InChIKey: QZDRDYKVUQDJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(3-carboxypropyl)benzoic acid
• IUPAC Traditional name: 4-amino-3-(3-carboxypropyl)benzoic acid
• Synonyms: 4-amino-3-(3-carboxypropyl)benzoic acid

Database IDs

• MDL Number: MFCD12197368
• PubChem SID: 164316646
• PubChem CID: 45791621

CALCULATED PROPERTIES

• Acid pKa: 3.9557445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0007752
• LogD (pH = 7.4): -4.4366035
• Log P: 1.2125888
• Molar Refractivity: 58.5242 cm^3
• Polarizability: 21.739185 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%