ethyl 2-(N-hydroxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate hydrochloride

• ChemBase ID: 137832
• Molecular Formular: C26H24ClN3O3S
• Molecular Mass: 494.00506
• Monoisotopic Mass: 493.12269032
• SMILES: CCOC(=O)/C(=N/O)/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)/C(=N/O)/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C26H23N3O3S.ClH/c1-2-32-24(30)23(29-31)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-18,31H,2H2,1H3,(H,27,28);1H
• InChIKey: POPNOGAIIMCRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(N-hydroxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(N-hydroxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetate hydrochloride
• Synonyms: Ethyl (Z)-[2-(tritylamino)thiazol-4-yl](hydroxyimino)acetate hydrochloride; Ethyl (Z)-(hydroxyimino)[2-(tritylamino)thiazol-4-yl]acetate hydrochloride; (Z)-[2-(三苯甲基氨基)噻唑-4-基](羟基亚氨基)乙酸乙酯 盐酸盐; (Z)-(羟基亚氨基)[2-(三苯甲基氨基)噻唑-4-基]乙酸乙酯 盐酸盐

Database IDs

• CAS Number: 66339-00-2
• EC Number: 266-321-5
• MDL Number: MFCD00062755
• Beilstein Number: 5697264
• PubChem SID: 162232093
• PubChem CID: 6410760

CALCULATED PROPERTIES

• Acid pKa: 0.073266126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5945973
• LogD (pH = 7.4): 4.244902
• Log P: 4.6752834
• Molar Refractivity: 131.1488 cm^3
• Polarizability: 49.39041 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C26H23N3O3S · HCl