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

• ChemBase ID: 54321
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1(ccccn1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccn1)\N
• InChI: InChI=1S/C6H7N3O/c7-6(9-10)5-3-1-2-4-8-5/h1-4,10H,(H2,7,9)
• InChIKey: XKXCGXSHUNVFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxypyridine-2-carboximidamide; N'-hydroxypyridine-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxypyridine-2-carboximidamide; N'-hydroxypyridine-2-carboximidamide
• Synonyms: Pyridine-2-carboxamidoxime; N'-Hydroxypyridine-2-carboximidamide; N'-Hydroxypyridine-2-carboxamidine; Pyridine-2-carboxamide oxime; Pyridine-2-amidoxime; N-Hydroxypyridine-2-carboxamidine; 2-Pyridylamidoxime; N'-hydroxypyridine-2-carboximidamide; 2-Pyridylamidoxime; Pyridine-2-carboxamidoxime; 2-吡啶基氨肟; 2-吡啶基偕胺肟; 吡啶-2-碳氨肟

Database IDs

• CAS Number: 849833-60-9; 1772-01-6
• MDL Number: MFCD00085159
• PubChem SID: 24878634; 162059084
• PubChem CID: 5486602

CALCULATED PROPERTIES

• Acid pKa: 10.276196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05783068
• LogD (pH = 7.4): 0.05802423
• Log P: 0.058710463
• Molar Refractivity: 36.5513 cm^3
• Polarizability: 13.832594 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120°C; 120-124 °C(lit.); 120-124°C°C
• Partition Coefficient: 0.194
• Hydrophobicity(logP): -0.22

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: TJ4310000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H7N3O

DETAILS

Sigma Aldrich - 542792

Packaging
1, 5 g in glass bottle