3-(pyrrolidin-1-yl)propane-1,2-diol

• ChemBase ID: 122842
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: N1(CC(O)CO)CCCC1
• Canonical SMILES: OCC(CN1CCCC1)O
• InChI: InChI=1S/C7H15NO2/c9-6-7(10)5-8-3-1-2-4-8/h7,9-10H,1-6H2
• InChIKey: MFPZRSWYUKWRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)propane-1,2-diol
• Synonyms: 3-(pyrrolidin-1-yl)propane-1,2-diol; 3-Pyrrolidino-1,2-propanediol; 3-吡咯烷基-1,2-丙二醇

Database IDs

• CAS Number: 85391-19-1
• MDL Number: MFCD00003177
• PubChem SID: 162217195
• PubChem CID: 174452

CALCULATED PROPERTIES

• Acid pKa: 13.997739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0438886
• LogD (pH = 7.4): -2.6045213
• Log P: -0.72447
• Molar Refractivity: 39.7839 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H15NO2