2-(piperazin-1-yl)propanamide dihydrochloride

• ChemBase ID: 274928
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: N1(C(C(=O)N)C)CCNCC1.Cl.Cl
• Canonical SMILES: CC(C(=O)N)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c1-6(7(8)11)10-4-2-9-3-5-10;;/h6,9H,2-5H2,1H3,(H2,8,11);2*1H
• InChIKey: PTELSHBHNYBJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)propanamide dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)propanamide dihydrochloride
• Synonyms: 2-(piperazin-1-yl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD18839021
• PubChem SID: 164330838
• PubChem CID: 54593431

CALCULATED PROPERTIES

• Acid pKa: 16.445406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.147059
• LogD (pH = 7.4): -2.6425946
• Log P: -1.1059539
• Molar Refractivity: 43.1442 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): -0.925

Product Information

• Purity: 95%