(Z)-N'-hydroxypyrimidine-2-carboximidamide

• ChemBase ID: 59243
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: c1(/C(=N/O)/N)ncccn1
• Canonical SMILES: O/N=C(/c1ncccn1)\N
• InChI: InChI=1S/C5H6N4O/c6-4(9-10)5-7-2-1-3-8-5/h1-3,10H,(H2,6,9)
• InChIKey: MTMYDZFBFHZRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxypyrimidine-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxypyrimidine-2-carboximidamide
• Synonyms: N'-hydroxy-2-pyrimidinecarboximidamide; N'-Hydroxypyrimidine-2-carboximidamide; Pyrimidine-2-carboxamidoxime; 嘧啶-2-甲胺肟

Database IDs

• CAS Number: 90993-49-0
• MDL Number: MFCD12093698; MFCD09751609
• PubChem SID: 162064006
• PubChem CID: 22147850

CALCULATED PROPERTIES

• Acid pKa: 8.159391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37700507
• LogD (pH = 7.4): -0.44536126
• Log P: -0.37604195
• Molar Refractivity: 35.4054 cm^3
• Polarizability: 12.991805 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 230-235°C
• Partition Coefficient: -0.74
• Hydrophobicity(logP): -1.43

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%