4-[(dimethylamino)methyl]piperidin-4-ol dihydrochloride

• ChemBase ID: 144398
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: CN(C)CC1(CCNCC1)O.Cl.Cl
• Canonical SMILES: CN(CC1(O)CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-10(2)7-8(11)3-5-9-6-4-8;;/h9,11H,3-7H2,1-2H3;2*1H
• InChIKey: MYISEZLKOWOGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 4-[(dimethylamino)methyl]piperidin-4-ol dihydrochloride
• Synonyms: 4-[(Dimethylamino)methyl]-4-piperidinol dihydrochloride

Database IDs

• MDL Number: MFCD18428078
• PubChem SID: 162238613
• PubChem CID: 19382216

CALCULATED PROPERTIES

• Acid pKa: 14.332281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.4967914
• LogD (pH = 7.4): -5.229497
• Log P: -0.93240565
• Molar Refractivity: 46.3264 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H20Cl2N2O

DETAILS

Sigma Aldrich - CBR00970

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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