(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

• ChemBase ID: 153612
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/t12-,13+,14+
• InChIKey: AEFPCFUCFQBXDQ-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
• Synonyms: Convolamine; 旋花胺

Database IDs

• MDL Number: MFCD00236472
• PubChem SID: 162247751
• PubChem CID: 933131

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1298274
• LogD (pH = 7.4): 0.26226965
• Log P: 2.213518
• Molar Refractivity: 83.3422 cm^3
• Polarizability: 32.752037 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Safety Statements: 22-36/37/39-45
• RID/ADR: UN 1544 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95% (TLC)
• Empirical Formula (Hill Notation): C17H23NO4
• Classification: Rare Genuine Natural Compounds

DETAILS

Sigma Aldrich - C2233

Biochem/physiol Actions
An anesthetic acting on the nerve endings, with a good selectivity on sensory nerves; lowers arterial pressure; vasodilator.
Warning
Protect from light.