(Z)-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 39771
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: c1(ncc(s1)COc1ccc(/C(=N/O)/N)cc1)Cl
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1cnc(s1)Cl)\N
• InChI: InChI=1S/C11H10ClN3O2S/c12-11-14-5-9(18-11)6-17-8-3-1-7(2-4-8)10(13)15-16/h1-5,16H,6H2,(H2,13,15)
• InChIKey: LNGIDUBXBHNRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD01568715
• PubChem SID: 161003078
• PubChem CID: 9581699

CALCULATED PROPERTIES

• Acid pKa: 9.282575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9325652
• LogD (pH = 7.4): 2.1508915
• Log P: 2.162581
• Molar Refractivity: 70.1744 cm^3
• Polarizability: 26.683298 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%