3-methyl-1-(2-methylpropyl)piperazin-2-one hydrobromide

• ChemBase ID: 144180
• Molecular Formular: C9H19BrN2O
• Molecular Mass: 251.16396
• Monoisotopic Mass: 250.06807524
• SMILES: CC1C(=O)N(CCN1)CC(C)C.Br
• Canonical SMILES: CC(CN1CCNC(C1=O)C)C.Br
• InChI: InChI=1S/C9H18N2O.BrH/c1-7(2)6-11-5-4-10-8(3)9(11)12;/h7-8,10H,4-6H2,1-3H3;1H
• InChIKey: CXQUACZXAGKATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylpropyl)piperazin-2-one hydrobromide
• IUPAC Traditional name: 3-methyl-1-(2-methylpropyl)piperazin-2-one hydrobromide
• Synonyms: 1-Isobutyl-3-methylpiperazin-2-one hydrobromide

Database IDs

• MDL Number: MFCD13186100
• PubChem SID: 162238397
• PubChem CID: 47000656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.083658
• LogD (pH = 7.4): 0.3726382
• Log P: 0.56705683
• Molar Refractivity: 48.6627 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H19BrN2O

DETAILS

Sigma Aldrich - CBR00711

Other Notes
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Legal Information
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