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

• ChemBase ID: 138686
• 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-KXNXZCPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one; nitric acid
• IUPAC Traditional name: (+)-isopilocarpine; acid, nitric
• Synonyms: Isopilocarpine nitrate; 硝化异毛果芸香碱

Database IDs

• CAS Number: 5984-94-1
• EC Number: 227-800-4
• MDL Number: MFCD00082482
• PubChem SID: 162232937
• PubChem CID: 94315

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

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C11H17N3O5