1-[2-amino-1-(2-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 808945
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1c(cccc1)N
• Canonical SMILES: NCC(c1ccccc1N)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H19N3O2/c14-7-12(10-3-1-2-4-11(10)15)16-6-5-9(8-16)13(17)18/h1-4,9,12H,5-8,14-15H2,(H,17,18)
• InChIKey: NMGKFFIUIMKEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-1-(2-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-1-(2-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-AMINO-1-(2-AMINO-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886363-85-5

CALCULATED PROPERTIES

• Acid pKa: 3.6826038
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7110279
• LogD (pH = 7.4): -2.5267708
• Log P: -2.4695601
• Molar Refractivity: 70.548 cm^3
• Polarizability: 27.191753 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%