4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 279133
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C2C(CNC2)O)CCCC1
• Canonical SMILES: OC1CNCC1N1CCCC1
• InChI: InChI=1S/C8H16N2O/c11-8-6-9-5-7(8)10-3-1-2-4-10/h7-9,11H,1-6H2
• InChIKey: XNAZVRGJPIDDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: 4-(pyrrolidin-1-yl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD18862355
• PubChem SID: 164335043
• PubChem CID: 50944249

CALCULATED PROPERTIES

• Acid pKa: 14.19611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9943721
• LogD (pH = 7.4): -3.1204958
• Log P: -0.5105293
• Molar Refractivity: 43.9172 cm^3
• Polarizability: 17.678791 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): -0.676

Product Information

• Purity: 95%