N-(propan-2-yl)piperazine-1-carboxamide hydrochloride

• ChemBase ID: 270705
• Molecular Formular: C8H18ClN3O
• Molecular Mass: 207.70102
• Monoisotopic Mass: 207.11383989
• SMILES: C(=O)(N1CCNCC1)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C8H17N3O.ClH/c1-7(2)10-8(12)11-5-3-9-4-6-11;/h7,9H,3-6H2,1-2H3,(H,10,12);1H
• InChIKey: DTCSSMNCKVSNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)piperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-isopropylpiperazine-1-carboxamide hydrochloride
• Synonyms: N-(propan-2-yl)piperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD17480456
• PubChem SID: 164326615
• PubChem CID: 17811303

CALCULATED PROPERTIES

• Acid pKa: 15.665323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7266254
• LogD (pH = 7.4): -1.0132453
• Log P: -0.45535105
• Molar Refractivity: 47.7555 cm^3
• Polarizability: 18.61435 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%