(3S)-1-[3-methyl-2-(methylamino)butyl]pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 799847
• Molecular Formular: C10H24Cl2N2O
• Molecular Mass: 259.21636
• Monoisotopic Mass: 258.12656876
• SMILES: Cl.Cl.N1(C[C@H](CC1)O)CC(C(C)C)NC
• Canonical SMILES: CNC(C(C)C)CN1CC[C@@H](C1)O.Cl.Cl
• InChI: InChI=1S/C10H22N2O.2ClH/c1-8(2)10(11-3)7-12-5-4-9(13)6-12;;/h8-11,13H,4-7H2,1-3H3;2*1H/t9-,10?;;/m0../s1
• InChIKey: SGQCMMXWOFMOCR-NSBDLEMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[3-methyl-2-(methylamino)butyl]pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: (3S)-1-[3-methyl-2-(methylamino)butyl]pyrrolidin-3-ol dihydrochloride
• Synonyms: (2S,3'S)-1-(3-Methyl-2-methylamino-butyl)-pyrrolidin-3-ol bis-hydrochloride; (S,S)-1-(3-METHYL-2-METHYLAMINO-BUTYL)-PYRROLIDIN-3-OL DIHYDROCHLORIDE

Database IDs

• CAS Number: 193693-68-4

CALCULATED PROPERTIES

• Acid pKa: 14.847295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.450328
• LogD (pH = 7.4): -2.5593216
• Log P: 0.38793615
• Molar Refractivity: 54.9858 cm^3
• Polarizability: 22.094809 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%