5-amino-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 30344
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(c(N2CCCC2)ccc(c1)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C11H14N2O2/c12-8-3-4-10(9(7-8)11(14)15)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2,(H,14,15)
• InChIKey: TVZSCEWHFAKJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 5-Amino-2-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD01764472
• PubChem SID: 160993651
• PubChem CID: 609825

CALCULATED PROPERTIES

• Acid pKa: 3.8834338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22132991
• LogD (pH = 7.4): -0.71940136
• Log P: 0.23279573
• Molar Refractivity: 59.9842 cm^3
• Polarizability: 21.581146 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false