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

• ChemBase ID: 808950
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(ccc1)N
• Canonical SMILES: NCC(c1cccc(c1)N)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H19N3O2/c14-7-12(9-2-1-3-11(15)6-9)16-5-4-10(8-16)13(17)18/h1-3,6,10,12H,4-5,7-8,14-15H2,(H,17,18)
• InChIKey: KAQMHGATDBSCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-95-7

CALCULATED PROPERTIES

• Acid pKa: 2.7581756
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.793002
• LogD (pH = 7.4): -2.5793927
• Log P: -2.5163393
• Molar Refractivity: 70.548 cm^3
• Polarizability: 27.191483 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%