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

• ChemBase ID: 41560
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: C(=N\O)(/c1nccnc1)\N
• Canonical SMILES: N/C(=N\O)/c1cnccn1
• InChI: InChI=1S/C5H6N4O/c6-5(9-10)4-3-7-1-2-8-4/h1-3,10H,(H2,6,9)
• InChIKey: QZHJCRJEMIFNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxypyrazine-2-carboximidamide; N'-hydroxypyrazine-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxypyrazine-2-carboximidamide; N'-hydroxypyrazine-2-carboximidamide
• Synonyms: N-Hydroxy-2-pyrazinecarboxamidine; Pyrazine-2-carboxamidoxime; Pyrazine-2-amidoxime; N'-Hydroxy-2-pyrazinecarboximidamide; Pyrazine-2-carboxamidoxime 97%; N'-hydroxypyrazine-2-carboximidamide; 吡嗪-2-甲胺肟

Database IDs

• CAS Number: 51285-05-3
• MDL Number: MFCD00052150; MFCD02258397
• PubChem SID: 162046323
• PubChem CID: 6346469

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.916636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.159145
• LogD (pH = 7.4): -1.1719273
• Log P: -1.158962
• Molar Refractivity: 34.3944 cm^3
• Polarizability: 12.985464 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 180-185 °C; 182 - 184°C; 183 - 185 °C; 183-185°C
• Partition Coefficient: -0.84347
• Hydrophobicity(logP): -2.656

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 25-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N4O

DETAILS

Sigma Aldrich - 750328

Packaging
1 g in glass bottle