2-(4-methylpiperazine-1-carbonyl)aniline

• ChemBase ID: 21567
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C12H17N3O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3
• InChIKey: PEIXOOFVMXCCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(4-methylpiperazine-1-carbonyl)aniline
• Synonyms: (2-Aminophenyl)(4-methyl-1-piperazinyl)methanone; (2-aminophenyl)(4-methylpiperazin-1-yl)methanone; 2-[(4-methylpiperazin-1-yl)carbonyl]aniline

Database IDs

• CAS Number: 93288-86-9
• MDL Number: MFCD03013018
• PubChem SID: 160984874
• PubChem CID: 550840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44897035
• LogD (pH = 7.4): 0.8264812
• Log P: 0.93943185
• Molar Refractivity: 65.6803 cm^3
• Polarizability: 24.304855 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%