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

• ChemBase ID: 39884
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: c1(ncc(s1)COc1cc(/C(=N\O)/N)ccc1)Cl
• Canonical SMILES: O/N=C(\c1cccc(c1)OCc1cnc(s1)Cl)/N
• InChI: InChI=1S/C11H10ClN3O2S/c12-11-14-5-9(18-11)6-17-8-3-1-2-7(4-8)10(13)15-16/h1-5,16H,6H2,(H2,13,15)
• InChIKey: OJYHCWWJRPYOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07698576
• PubChem SID: 161003191
• PubChem CID: 24213720

CALCULATED PROPERTIES

• Acid pKa: 8.66535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0981796
• LogD (pH = 7.4): 2.136707
• Log P: 2.162581
• Molar Refractivity: 70.1744 cm^3
• Polarizability: 26.683939 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%