(1S,2R)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride

• ChemBase ID: 804966
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: Cl.[C@H]([C@@H](C)N1CCCC1)(O)c1ccccc1
• Canonical SMILES: O[C@H]([C@H](N1CCCC1)C)c1ccccc1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1H/t11-,13-;/m1./s1
• InChIKey: PMKBLGNPWCWAAH-LOCPCMAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2R)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride
• Synonyms: (1S,2R)-1-PHENYL-2-PYRROLIDIN-1-YL-PROPAN-1-OL HYDROCHLORIDE

Database IDs

• CAS Number: 123620-80-4

CALCULATED PROPERTIES

• Acid pKa: 13.8812895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2595917
• LogD (pH = 7.4): 0.078491986
• Log P: 2.1066802
• Molar Refractivity: 62.523 cm^3
• Polarizability: 24.652437 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%