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

• ChemBase ID: 808947
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(ccc1)Br
• Canonical SMILES: NCC(c1cccc(c1)Br)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H17BrN2O2/c14-11-3-1-2-9(6-11)12(7-15)16-5-4-10(8-16)13(17)18/h1-3,6,10,12H,4-5,7-8,15H2,(H,17,18)
• InChIKey: CGOPLTJIKFGKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-90-2

CALCULATED PROPERTIES

• Acid pKa: 2.7564695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1242521
• LogD (pH = 7.4): -0.59271026
• Log P: -0.60667807
• Molar Refractivity: 73.4704 cm^3
• Polarizability: 28.83825 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%