(Z)-N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide

• ChemBase ID: 73430
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: O(c1ccc(cc1)/C(=N/O)/N)Cc1csc(n1)C
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1csc(n1)C)\N
• InChI: InChI=1S/C12H13N3O2S/c1-8-14-10(7-18-8)6-17-11-4-2-9(3-5-11)12(13)15-16/h2-5,7,16H,6H2,1H3,(H2,13,15)
• InChIKey: QHRPKGPTUYZTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide; N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide; N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide
• Synonyms: 4-(2-Methylthiazol-4-ylmethoxy)benzamidoxime; N'-Hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide

Database IDs

• CAS Number: 306935-19-3
• MDL Number: MFCD00830779
• PubChem SID: 162038350
• PubChem CID: 9582192

CALCULATED PROPERTIES

• Acid pKa: 9.459311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0911113
• LogD (pH = 7.4): 1.3116226
• Log P: 1.3206638
• Molar Refractivity: 69.2829 cm^3
• Polarizability: 26.389282 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%