2-carbamimidoylacetamide hydrochloride

• ChemBase ID: 149025
• Molecular Formular: C3H8ClN3O
• Molecular Mass: 137.56812
• Monoisotopic Mass: 137.03558957
• SMILES: C(C(=N)N)C(=O)N.Cl
• Canonical SMILES: NC(=N)CC(=O)N.Cl
• InChI: InChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H
• InChIKey: MPRLIYNSZYJODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamimidoylacetamide hydrochloride
• IUPAC Traditional name: 2-carbamimidoylacetamide hydrochloride
• Synonyms: 2-(Aminocarbonyl)acetamidine hydrochloride; 3-Amino-3-oxopropionamidine hydrochloride; Malonamamidine hydrochloride; 3-Amino-3-iminopropanamide hydrochloride; 2-carbamimidoylacetamide hydrochloride; 乙酰胺脒盐酸盐; 丙二酰脒盐酸盐 盐酸盐

Database IDs

• CAS Number: 34570-17-7
• EC Number: 252-095-5
• MDL Number: MFCD00013007
• PubChem SID: 24850583; 162243194
• PubChem CID: 3084595

CALCULATED PROPERTIES

• Acid pKa: 16.190744
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.290373
• LogD (pH = 7.4): -4.2704306
• Log P: -1.8751743
• Molar Refractivity: 35.2263 cm^3
• Polarizability: 9.401686 Å^3
• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 170-174°C; 174-176 °C(lit.)
• Hydrophobicity(logP): 0.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 98+%
• Linear Formula: H2NC(=NH)CH2CONH2·HCl

DETAILS

Sigma Aldrich - 176516

Packaging
25, 100 g in poly bottle