N'-hydroxy-1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carboximidamide

• ChemBase ID: 41706
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: n1(c2nccs2)c(/C(=N/O)/N)ccc1
• Canonical SMILES: O/N=C(/c1cccn1c1nccs1)\N
• InChI: InChI=1S/C8H8N4OS/c9-7(11-13)6-2-1-4-12(6)8-10-3-5-14-8/h1-5,13H,(H2,9,11)
• InChIKey: OZNSWYKDCHOUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carboximidamide; (Z)-N'-hydroxy-1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carboximidamide
• IUPAC Traditional name: N'-hydroxy-1-(1,3-thiazol-2-yl)pyrrole-2-carboximidamide; (Z)-N'-hydroxy-1-(1,3-thiazol-2-yl)pyrrole-2-carboximidamide
• Synonyms: N'-Hydroxy-1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carboximidamide

Database IDs

• CAS Number: 685107-91-9
• MDL Number: MFCD03617498
• PubChem SID: 162046469
• PubChem CID: 9682657

CALCULATED PROPERTIES

• Acid pKa: 12.658391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1320452
• LogD (pH = 7.4): 0.36572617
• Log P: 0.3697
• Molar Refractivity: 63.3918 cm^3
• Polarizability: 19.868591 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 (dec) °C; 168-170°C(dec); 168-170(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%