carbamimidoylurea hydrochloride

• ChemBase ID: 163618
• Molecular Formular: C2H7ClN4O
• Molecular Mass: 138.55618
• Monoisotopic Mass: 138.03083854
• SMILES: NC(=N)NC(=O)N.Cl
• Canonical SMILES: NC(=N)NC(=O)N.Cl
• InChI: InChI=1S/C2H6N4O.ClH/c3-1(4)6-2(5)7;/h(H6,3,4,5,6,7);1H
• InChIKey: IFVXVYPDZQJILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamimidoylurea hydrochloride
• IUPAC Traditional name: urea, (aminoiminomethyl)- hydrochloride
• Synonyms: Aminoiminomethyl Urea HCl; Guanylurea HCl; N-(Aminoiminomethyl)urea HCl; (Aminoiminomethyl)urea Monohydrochloride; Amidino-urea Hydrochloride; Carbamoyl-guanidine Amidino Urea Salt, Hydrochloride salt

Database IDs

• CAS Number: 926-72-7
• PubChem SID: 162257753
• PubChem CID: 14159376

CALCULATED PROPERTIES

• Acid pKa: 13.471728
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -3.780919
• LogD (pH = 7.4): -2.3057442
• Log P: -1.638943
• Molar Refractivity: 33.9793 cm^3
• Polarizability: 8.76525 Å^3
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid
• Melting Point: 173-175°C

Safety Information

• Storage Condition: Refrigerator