(E)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

• ChemBase ID: 261608
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: c1(c2n(nc1)cccn2)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cnn2c1nccc2)/N
• InChI: InChI=1S/C7H7N5O/c8-6(11-13)5-4-10-12-3-1-2-9-7(5)12/h1-4,13H,(H2,8,11)
• InChIKey: SSJKBGREYYGLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
• Synonyms: N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide; Pyrazolo[1,5-a]pyrimidine-3-amidoxime

Database IDs

• MDL Number: MFCD09743370
• PubChem SID: 164317518
• PubChem CID: 16767471

CALCULATED PROPERTIES

• Acid pKa: 9.257386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4299116
• LogD (pH = 7.4): -0.43570673
• Log P: -0.42974064
• Molar Refractivity: 56.7958 cm^3
• Polarizability: 16.837778 Å^3
• Polar Surface Area: 88.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.637

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%