(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one; nitric acid

• ChemBase ID: 130868
• Molecular Formular: C11H17N3O5
• Molecular Mass: 271.26978
• Monoisotopic Mass: 271.11682066
• SMILES: CC[C@H]1[C@H](COC1=O)Cc1cncn1C.[N+](=O)(O)[O-]
• Canonical SMILES: [O-][N+](=O)O.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
• InChI: InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
• InChIKey: PRZXEPJJHQYOGF-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one; nitric acid
• IUPAC Traditional name: acid, nitric; pilocarpine
• Synonyms: Pilocarpine nitrate; Pilocarpine nitrate salt; Pilocarpini nitras; 毛果芸香碱 硝酸盐; 毛果芸香碱 硝酸酯; 毛果芸香碱 硝酸盐; 硝酸毛果芸香碱

Database IDs

• CAS Number: 148-72-1
• EC Number: 205-723-7
• MDL Number: MFCD00078497
• Beilstein Number: 4171406
• PubChem SID: 24887155; 24278644; 24898116; 162225146
• PubChem CID: 657349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44190395
• LogD (pH = 7.4): 0.9023369
• Log P: 0.94975144
• Molar Refractivity: 56.5342 cm^3
• Polarizability: 21.845087 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble100 mg/mL
• Apperance: white powder
• Optical Rotation: [α]25/D +83°, c = 10 in H2O(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28
• Safety Statements: 25-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330
• GHS Precautionary statements: P260-P264-P284-P301 + P310-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 2

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

Product Information

• Purity: ≥98% (TLC)
• Grade: Ph Eur
• Suitability: meets USP testing specifications
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C11H16N2O2 · HNO3

DETAILS

Sigma Aldrich - P6628

Biochem/physiol Actions
非选择性毒蕈碱型乙酰胆碱受体激动剂；用于建立癫痫的实验模型。

Sigma Aldrich - 78681

Biochem/physiol Actions
Nonselective muscarinic acetylcholine receptor agonist; used to produce an experimental model of epilepsy.

Sigma Aldrich - P0597

Biochem/physiol Actions
非选择性毒蕈碱型乙酰胆碱受体激动剂；用于建立癫痫的实验模型。