1-(dimethylamino)-3-(piperazin-1-yl)propan-2-ol

• ChemBase ID: 281107
• Molecular Formular: C9H21N3O
• Molecular Mass: 187.28254
• Monoisotopic Mass: 187.16846231
• SMILES: N1(CC(CN(C)C)O)CCNCC1
• Canonical SMILES: OC(CN1CCNCC1)CN(C)C
• InChI: InChI=1S/C9H21N3O/c1-11(2)7-9(13)8-12-5-3-10-4-6-12/h9-10,13H,3-8H2,1-2H3
• InChIKey: XKRGAJNKRIMNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-3-(piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-3-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-(dimethylamino)-3-(piperazin-1-yl)propan-2-ol; 1-(dimethylamino)-3-(1-piperazinyl)-2-propanol

Database IDs

• CAS Number: 531523-06-5
• MDL Number: MFCD12402131
• PubChem SID: 180666638
• PubChem CID: 43840151

CALCULATED PROPERTIES

• Acid pKa: 14.5174885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.3181467
• LogD (pH = 7.4): -4.4834094
• Log P: -0.9574493
• Molar Refractivity: 54.7251 cm^3
• Polarizability: 21.777 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.666

Product Information

• Purity: 95%