(3S,4S)-1-(2-aminoethyl)pyrrolidine-3,4-diol

• ChemBase ID: 806136
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: N1(C[C@@H]([C@H](C1)O)O)CCN
• Canonical SMILES: NCCN1C[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C6H14N2O2/c7-1-2-8-3-5(9)6(10)4-8/h5-6,9-10H,1-4,7H2/t5-,6-/m0/s1
• InChIKey: QGYKHFXTWWKKHL-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-aminoethyl)pyrrolidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(2-aminoethyl)pyrrolidine-3,4-diol
• Synonyms: (3S,4S)-1-(2-AMINO-ETHYL)-PYRROLIDINE-3,4-DIOL

CALCULATED PROPERTIES

• Acid pKa: 13.499987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9446363
• LogD (pH = 7.4): -4.0638165
• Log P: -2.039009
• Molar Refractivity: 37.8939 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%