methyl 4-(2-aminoethyl)piperazine-1-carboxylate

• ChemBase ID: 117717
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: N1(C(=O)OC)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C8H17N3O2/c1-13-8(12)11-6-4-10(3-2-9)5-7-11/h2-7,9H2,1H3
• InChIKey: LUIQBQARTNREOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-aminoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-(2-aminoethyl)piperazine-1-carboxylate
• Synonyms: methyl 4-(2-aminoethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11620519
• PubChem SID: 162102761
• PubChem CID: 43252373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.958823
• LogD (pH = 7.4): -2.854634
• Log P: -0.9135093
• Molar Refractivity: 49.8828 cm^3
• Polarizability: 19.712015 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.365

Product Information

• Purity: 95+%