2-amino-N-[(methylcarbamoyl)methyl]acetamide

• ChemBase ID: 108399
• Molecular Formular: C5H11N3O2
• Molecular Mass: 145.15974
• Monoisotopic Mass: 145.08512661
• SMILES: CNC(=O)CNC(=O)CN
• Canonical SMILES: NCC(=O)NCC(=O)NC
• InChI: InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)
• InChIKey: BWGVNKXGVNDBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(methylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-amino-N-[(methylcarbamoyl)methyl]acetamide
• Synonyms: FIBRIN,TECH

Database IDs

• CAS Number: 9001-31-4
• PubChem SID: 162094304
• PubChem CID: 439199

CALCULATED PROPERTIES

• Acid pKa: 12.86687
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.0969715
• LogD (pH = 7.4): -3.4086812
• Log P: -2.8360252
• Molar Refractivity: 35.5258 cm^3
• Polarizability: 13.9598465 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207210

MP Biomedicals Rare Chemical collection