(3S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol trihydrochloride

• ChemBase ID: 143904
• Molecular Formular: C9H22Cl3N3O
• Molecular Mass: 294.64948
• Monoisotopic Mass: 293.08284538
• SMILES: CN1CCN(CC1)[C@H]1CNC[C@@H]1O.Cl.Cl.Cl
• Canonical SMILES: O[C@H]1CNC[C@@H]1N1CCN(CC1)C.Cl.Cl.Cl
• InChI: InChI=1S/C9H19N3O.3ClH/c1-11-2-4-12(5-3-11)8-6-10-7-9(8)13;;;/h8-10,13H,2-7H2,1H3;3*1H/t8-,9-;;;/m0.../s1
• InChIKey: PQPUHXQVJKULHC-XSYCVHPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol trihydrochloride
• IUPAC Traditional name: (3S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol trihydrochloride
• Synonyms: trans-4-(4-Methyl-1-piperazinyl)-3-pyrrolidinol trihydrochloride

Database IDs

• MDL Number: MFCD18071187
• PubChem SID: 162238121
• PubChem CID: 71311033

CALCULATED PROPERTIES

• Acid pKa: 14.195899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.537079
• LogD (pH = 7.4): -4.162088
• Log P: -1.0692072
• Molar Refractivity: 52.4263 cm^3
• Polarizability: 21.047447 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H22Cl3N3O

DETAILS

Sigma Aldrich - CBR00604

Other Notes
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Legal Information
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