methyl 6-oxo-1,2-diazinane-4-carboxylate

• ChemBase ID: 60934
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C1(C(=O)OC)CC(=O)NNC1
• Canonical SMILES: COC(=O)C1CNNC(=O)C1
• InChI: InChI=1S/C6H10N2O3/c1-11-6(10)4-2-5(9)8-7-3-4/h4,7H,2-3H2,1H3,(H,8,9)
• InChIKey: DLDWDQWZWAVSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1,2-diazinane-4-carboxylate
• IUPAC Traditional name: methyl 6-oxo-1,2-diazinane-4-carboxylate
• Synonyms: methyl 6-oxo-1,2-diazinane-4-carboxylate; Methyl 6-oxohexahydropyridazine-4-carboxylate

Database IDs

• MDL Number: MFCD00243485
• PubChem SID: 162026675
• PubChem CID: 4321628

CALCULATED PROPERTIES

• Acid pKa: 11.032093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3526154
• LogD (pH = 7.4): -1.3516438
• Log P: -1.351539
• Molar Refractivity: 47.0278 cm^3
• Polarizability: 14.573335 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Partition Coefficient: -1.236
• Hydrophobicity(logP): -0.712

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%