ethyl N-{[(ethoxycarbonyl)amino](pyridin-3-yl)methyl}carbamate

• ChemBase ID: 42996
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: C(NC(=O)OCC)(NC(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)NC(c1cccnc1)NC(=O)OCC
• InChI: InChI=1S/C12H17N3O4/c1-3-18-11(16)14-10(15-12(17)19-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: OJLNBESQHKKMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[(ethoxycarbonyl)amino](pyridin-3-yl)methyl}carbamate
• IUPAC Traditional name: ethyl N-{[(ethoxycarbonyl)amino](pyridin-3-yl)methyl}carbamate
• Synonyms: (3-Pyridinylmethylene)bis-carbamic Acid Diethyl Ester; NSC 93668; Diethyl N,N-(3'-Pyridylmethylene)bis(carbamate); ethyl N-[[(ethoxycarbonyl)amino](3-pyridinyl)methyl]carbamate; Ethyl N-[[(ethoxycarbonyl)amino](3-pyridinyl)-methyl]carbamate

Database IDs

• CAS Number: 2744-17-4
• MDL Number: MFCD00051739
• PubChem SID: 162047759
• PubChem CID: 261476

CALCULATED PROPERTIES

• Acid pKa: 12.634809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9463101
• LogD (pH = 7.4): 0.9993935
• Log P: 1.0001274
• Molar Refractivity: 66.6939 cm^3
• Polarizability: 26.202831 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 163-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%