2-amino-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 16869
• Molecular Formular: C7H15N3O
• Molecular Mass: 157.2135
• Monoisotopic Mass: 157.12151212
• SMILES: N1(CCN(CC1)C)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C7H15N3O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6,8H2,1H3
• InChIKey: ANHJTNKMQWWMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-Amino-1-(4-methyl-piperazin-1-yl)-ethanone

Database IDs

• CAS Number: 359821-43-5
• MDL Number: MFCD04116806
• PubChem SID: 160980176
• PubChem CID: 2756500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.374738
• LogD (pH = 7.4): -2.5551424
• Log P: -1.6599464
• Molar Refractivity: 43.6691 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false