(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol hydrochloride

• ChemBase ID: 52594
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: [C@H]1(C[C@H](N(C1)C)CO)O.Cl
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-7-3-6(9)2-5(7)4-8;/h5-6,8-9H,2-4H2,1H3;1H/t5-,6+;/m0./s1
• InChIKey: ANKBLDRZORUBIK-RIHPBJNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: (3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol hydrochloride
• Synonyms: (3R,5S)-5-(Hydroxymethyl)-1-methylpyrrolidin-3-ol hydrochloride

Database IDs

• CAS Number: 107746-24-7
• MDL Number: MFCD12545916
• PubChem SID: 162057357
• PubChem CID: 50998341

CALCULATED PROPERTIES

• Acid pKa: 14.64854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.37307
• LogD (pH = 7.4): -2.7706635
• Log P: -1.1820656
• Molar Refractivity: 34.8095 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%