5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 244404
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: N1C(CC(C1)O)CO.Cl
• Canonical SMILES: OCC1NCC(C1)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c7-3-4-1-5(8)2-6-4;/h4-8H,1-3H2;1H
• InChIKey: IUHDMWJWUWKOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22628520
• PubChem SID: 164300314
• PubChem CID: 21100527

CALCULATED PROPERTIES

• Acid pKa: 14.654642
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.787
• LogD (pH = 7.4): -4.129404
• Log P: -1.5651135
• Molar Refractivity: 29.5148 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.61

Product Information

• Purity: 95%