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

• ChemBase ID: 271663
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(cc(N2CCCC2)ccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)N1CCCC1
• InChI: InChI=1S/C11H14N2O2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2,(H,14,15)
• InChIKey: PXDJWGTVWILAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12816217
• PubChem SID: 164327573
• PubChem CID: 23366730

CALCULATED PROPERTIES

• Acid pKa: 3.9782765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2090254
• LogD (pH = 7.4): -0.10819778
• Log P: 0.20377547
• Molar Refractivity: 59.9842 cm^3
• Polarizability: 21.58107 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%