N-{[(pyridin-3-yl)carbamoyl]amino}ethoxyformamide

• ChemBase ID: 168736
• Molecular Formular: C9H12N4O3
• Molecular Mass: 224.21658
• Monoisotopic Mass: 224.09094026
• SMILES: c1ccncc1NC(=O)NNC(=O)OCC
• Canonical SMILES: CCOC(=O)NNC(=O)Nc1cccnc1
• InChI: InChI=1S/C9H12N4O3/c1-2-16-9(15)13-12-8(14)11-7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,13,15)(H2,11,12,14)
• InChIKey: KQVXDPWLZBSWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(pyridin-3-yl)carbamoyl]amino}ethoxyformamide
• IUPAC Traditional name: N-{[(pyridin-3-yl)carbamoyl]amino}ethoxyformamide
• Synonyms: 2-[(3-Pyridinylamino)carbonyl]hydrazinecarboxylic Acid Ethyl Ester; Ethyl 3-(3-Pyridinylcarbamoyl)carbazate

Database IDs

• CAS Number: 1076198-11-2
• PubChem SID: 162262868
• PubChem CID: 29980026

CALCULATED PROPERTIES

• Acid pKa: 10.670753
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.021064514
• LogD (pH = 7.4): 0.045848805
• Log P: 0.046387944
• Molar Refractivity: 56.6789 cm^3
• Polarizability: 21.14262 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO