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

• ChemBase ID: 285764
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: N1CC(C(CO)CO)CC1.Cl
• Canonical SMILES: OCC(C1CNCC1)CO.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c9-4-7(5-10)6-1-2-8-3-6;/h6-10H,1-5H2;1H
• InChIKey: ZOVFFXDWKWUIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)propane-1,3-diol hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)propane-1,3-diol hydrochloride
• Synonyms: 2-(pyrrolidin-3-yl)propane-1,3-diol hydrochloride

Database IDs

• MDL Number: MFCD21602629
• PubChem SID: 180671295
• PubChem CID: 73994761

CALCULATED PROPERTIES

• Acid pKa: 15.087264
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.6826935
• LogD (pH = 7.4): -4.4614644
• Log P: -1.4443672
• Molar Refractivity: 39.5372 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -1.495

Product Information

• Purity: 95%