(3S)-1-(2-aminoethyl)pyrrolidin-3-ol

• ChemBase ID: 293843
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: O[C@@H]1CN(CCN)CC1
• Canonical SMILES: NCCN1CC[C@@H](C1)O
• InChI: InChI=1S/C6H14N2O/c7-2-4-8-3-1-6(9)5-8/h6,9H,1-5,7H2/t6-/m0/s1
• InChIKey: ZNLCTCNYKCENHP-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(2-aminoethyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(2-aminoethyl)pyrrolidin-3-ol
• Synonyms: (S)-1-(2-Aminoethyl)pyrrolidin-3-ol

Database IDs

• CAS Number: 540787-75-5
• PubChem SID: 180679374
• PubChem CID: 34176747

CALCULATED PROPERTIES

• Acid pKa: 14.847297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.817609
• LogD (pH = 7.4): -3.5854795
• Log P: -1.3487145
• Molar Refractivity: 36.7968 cm^3
• Polarizability: 14.724356 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%