1,2,2,6-tetramethylpiperidin-4-yl 2-hydroxy-2-phenylacetate hydrochloride

• ChemBase ID: 110131
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: Cl.CC1CC(CC(C)(C)N1C)OC(=O)C(O)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)O)OC1CC(C)N(C(C1)(C)C)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13;/h5-9,12,14-15,19H,10-11H2,1-4H3;1H
• InChIKey: VWENUKHWZBZSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2,6-tetramethylpiperidin-4-yl 2-hydroxy-2-phenylacetate hydrochloride
• IUPAC Traditional name: eucatropine hydrochloride
• Synonyms: 4-Mandeloyloxy-1,2,2,6-tetramethylpiperidine hydrochloride; Euphthalmine hydrochloride; Eucatropine hydrochloride; EUCATROPINE HYDROCHLORIDE; α-羟基苯乙酸1,2,2,6-四甲基-4-哌啶基酯; 优卡托品 盐酸盐

Database IDs

• CAS Number: 536-93-6
• EC Number: 208-653-5
• MDL Number: MFCD00039046
• PubChem SID: 24894615; 162095567
• PubChem CID: 102428

CALCULATED PROPERTIES

• Acid pKa: 11.992707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.214781
• LogD (pH = 7.4): 0.031685036
• Log P: 2.1822627
• Molar Refractivity: 82.3998 cm^3
• Polarizability: 32.75962 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

DETAILS

Sigma Aldrich - E5501

包装
250 mg in poly bottle