2-(4-methylpiperazin-1-yl)ethan-1-amine; carbonic acid

• ChemBase ID: 16146
• Molecular Formular: C8H19N3O3
• Molecular Mass: 205.25476
• Monoisotopic Mass: 205.14264148
• SMILES: N1(CCN(CC1)CCN)C.O=C(O)O
• Canonical SMILES: OC(=O)O.NCCN1CCN(CC1)C
• InChI: InChI=1S/C7H17N3.CH2O3/c1-9-4-6-10(3-2-8)7-5-9;2-1(3)4/h2-8H2,1H3;(H2,2,3,4)
• InChIKey: PCLITRYKAWVUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)ethan-1-amine; carbonic acid
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)ethanamine; carbonic acid
• Synonyms: 2-(4-Methyl-piperazin-1-yl)-ethylamine carbonate

Database IDs

• MDL Number: MFCD06801081
• PubChem SID: 160979453
• PubChem CID: 45075163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.3411307
• LogD (pH = 7.4): -3.55086
• Log P: -0.75969476
• Molar Refractivity: 43.988 cm^3
• Polarizability: 17.48637 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false