(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 170908
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: [C@H]1(C[C@H](NC1)CO)O.Cl
• Canonical SMILES: OC[C@H]1NC[C@@H](C1)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c7-3-4-1-5(8)2-6-4;/h4-8H,1-3H2;1H/t4-,5+;/m0./s1
• InChIKey: IUHDMWJWUWKOFE-UYXJWNHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: (3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol hydrochloride
• Synonyms: (2S,4R)-4-Hydroxy-2-pyrrolidinemethanol Hydrochloride; (3R,5S)-3-Hydroxy-5-hydroxymethylpyrrolidine Hydrochloride; (3R,5S)-5-(Hydroxymethyl)pyrrolidin-3-ol Hydrochloride; (3R,5S)-5-Hydroxymethyl-3-pyrrolidinol Hydrochloride

Database IDs

• CAS Number: 478922-47-3
• PubChem SID: 164226818
• PubChem CID: 53487134

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

DETAILS

Toronto Research Chemicals - H948350

A pyrrolidine derivative used in the preparation of azabenzofuranyl compounds as MEK kinase inhibitors.