N-carbamimidoylacetamide

• ChemBase ID: 40463
• Molecular Formular: C3H7N3O
• Molecular Mass: 101.10718
• Monoisotopic Mass: 101.05891186
• SMILES: N(C(=N)N)C(=O)C
• Canonical SMILES: NC(=N)NC(=O)C
• InChI: InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7)
• InChIKey: NGGXACLSAZXJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-carbamimidoylacetamide
• IUPAC Traditional name: N-carbamimidoylacetamide
• Synonyms: N-(Carbamimidoyl)acetamide; 1-Acetylguanidine; N-carbamimidoylacetamide; N-Acetylguanidine; 1-乙酰基胍

Database IDs

• CAS Number: 5699-40-1
• EC Number: 227-180-5
• MDL Number: MFCD00075615
• PubChem SID: 162045226; 24863452
• PubChem CID: 38263

CALCULATED PROPERTIES

• Acid pKa: 13.516278
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0129745
• LogD (pH = 7.4): -1.5552131
• Log P: -1.3053974
• Molar Refractivity: 35.3026 cm^3
• Polarizability: 9.401686 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183 °C(lit.); 181-183°C; 188 - 190 °C; 188-190°C
• Hydrophobicity(logP): -1.824

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Linear Formula: CH3CONHC(=NH)NH2

DETAILS

Sigma Aldrich - 376566

Packaging
10 g in glass bottle