methyl 6-cyanopiperazine-2-carboxylate

• ChemBase ID: 240879
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: C1(NC(C#N)CNC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CNCC(N1)C#N
• InChI: InChI=1S/C7H11N3O2/c1-12-7(11)6-4-9-3-5(2-8)10-6/h5-6,9-10H,3-4H2,1H3
• InChIKey: NTJXDHQEXJQANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-cyanopiperazine-2-carboxylate
• IUPAC Traditional name: methyl 6-cyanopiperazine-2-carboxylate
• Synonyms: methyl 6-cyanopiperazine-2-carboxylate

Database IDs

• MDL Number: MFCD22578447
• PubChem SID: 164296789
• PubChem CID: 71756648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5824174
• LogD (pH = 7.4): -1.1544905
• Log P: -1.1450847
• Molar Refractivity: 40.857 cm^3
• Polarizability: 16.610054 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.899

Product Information

• Purity: 95%