methyl 4-(cyanomethyl)morpholine-2-carboxylate

• ChemBase ID: 275516
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: C1(C(=O)OC)CN(CC#N)CCO1
• Canonical SMILES: COC(=O)C1CN(CC#N)CCO1
• InChI: InChI=1S/C8H12N2O3/c1-12-8(11)7-6-10(3-2-9)4-5-13-7/h7H,3-6H2,1H3
• InChIKey: LLJUAAJEQWPSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(cyanomethyl)morpholine-2-carboxylate
• IUPAC Traditional name: methyl 4-(cyanomethyl)morpholine-2-carboxylate
• Synonyms: methyl 4-(cyanomethyl)morpholine-2-carboxylate

Database IDs

• MDL Number: MFCD18917378
• PubChem SID: 164331426
• PubChem CID: 54593712

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6575949
• LogD (pH = 7.4): -0.6565781
• Log P: -0.6565651
• Molar Refractivity: 44.7255 cm^3
• Polarizability: 17.650288 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%