9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate methyl nitrate

• ChemBase ID: 111100
• Molecular Formular: C18H24N2O7
• Molecular Mass: 380.39236
• Monoisotopic Mass: 380.15835112
• SMILES: CO[N+](=O)[O-].CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C.CO[N+](=O)[O-]
• InChI: InChI=1S/C17H21NO4.CH3NO3/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;1-5-2(3)4/h2-6,11-16,19H,7-9H2,1H3;1H3
• InChIKey: SDHOXZGOZSBOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate methyl nitrate
• IUPAC Traditional name: scopolamine methyl nitrate
• Synonyms: SCOPOLAMINE METHYL NITRATE

Database IDs

• CAS Number: 6106-46-3
• EC Number: 228-065-2
• PubChem SID: 162096228
• PubChem CID: 16219953

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56972116
• LogD (pH = 7.4): 0.7621961
• Log P: 0.8949523
• Molar Refractivity: 79.7213 cm^3
• Polarizability: 32.014694 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195°C

Safety Information

• RTECS: YM3675150
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/21/22
• Safety Statements: S:13-26-28-36-46