2-[(3S)-3-aminopyrrolidin-1-yl]acetic acid dihydrochloride

• ChemBase ID: 799238
• Molecular Formular: C6H14Cl2N2O2
• Molecular Mass: 217.09356
• Monoisotopic Mass: 216.04323306
• SMILES: Cl.Cl.C(C(=O)O)N1C[C@H](CC1)N
• Canonical SMILES: N[C@H]1CCN(C1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C6H12N2O2.2ClH/c7-5-1-2-8(3-5)4-6(9)10;;/h5H,1-4,7H2,(H,9,10);2*1H/t5-;;/m0../s1
• InChIKey: FHQISJCBOKLZMP-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-aminopyrrolidin-1-yl]acetic acid dihydrochloride
• IUPAC Traditional name: [(3S)-3-aminopyrrolidin-1-yl]acetic acid dihydrochloride
• Synonyms: (S)-(3-Amino-pyrrolidin-1-yl)-acetic acid dihydrochloride

Database IDs

• CAS Number: 1187932-63-3; 1187931-33-4

CALCULATED PROPERTIES

• Acid pKa: 1.7815509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3938365
• LogD (pH = 7.4): -3.9060836
• Log P: -3.727423
• Molar Refractivity: 36.5891 cm^3
• Polarizability: 14.650133 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%