2-(methoxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acid hydrochloride

• ChemBase ID: 137246
• Molecular Formular: C25H22ClN3O3S
• Molecular Mass: 479.97848
• Monoisotopic Mass: 479.10704026
• SMILES: CO/N=C(/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\C(=O)O.Cl
• Canonical SMILES: CO/N=C(/c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\C(=O)O.Cl
• InChI: InChI=1S/C25H21N3O3S.ClH/c1-31-28-22(23(29)30)21-17-32-24(26-21)27-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3,(H,26,27)(H,29,30);1H
• InChIKey: WUGYSHABNSMIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acid hydrochloride
• IUPAC Traditional name: (methoxyimino)({2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl})acetic acid hydrochloride
• Synonyms: 2-(Tritylamino)-α-(methoxyimino)-4-thiazoleacetic acid, predominantly syn hydrochloride; 2-(2-三苯甲氨基噻唑-4-基)-2-甲氧亚氨基乙酸，主要为顺式 盐酸盐

Database IDs

• CAS Number: 123333-74-4
• MDL Number: MFCD00198025
• PubChem SID: 162231511; 24856935
• PubChem CID: 9566066

CALCULATED PROPERTIES

• Acid pKa: 2.341947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.764231
• LogD (pH = 7.4): 2.762167
• Log P: 5.0880547
• Molar Refractivity: 126.1134 cm^3
• Polarizability: 47.29615 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

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): C25H21N3O3S · HCl