Oxymethylatropine
Basic information
- CAS
2515-36-8- Standard SMILES
CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)(CO)c1ccccc1)C2- InChIKey
ICTCLIOSQZBOFS-ZSHCYNCHSA-N- Molecular formula
- C18H25NO4
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.17835828
Names & identifiers
- Preferred name
- Oxymethylatropine
- IUPAC
- [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
- English name
- α,α-Bis(hydroxymethyl)benzeneacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-yl ester
- Molecular formula
- C18H25NO4
- Molecular weight
- 319.4
Names & synonyms
Oxymethylatropine2515-36-8ALPHA-HYDROXYMETHYL ATROPINE(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoatea-Hydroxymethyl Atropine(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 3-HYDROXY-2-(HYDROXYMETHYL)-2-PHENYLPROPANOATE[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoateBRN 1549723Tropic ester of alpha-oxymethyltropinic acid?-Hydroxymethylatropine5-21-01-00242 (Beilstein Handbook Reference)Benzeneacetic acid, alpha,alpha-bis(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-ylester, endo-(+-)-
Show more names
Atropine Impurity 45α-Hydroxymethyl Atropine2-(HydroxyMethyl)-2-phenyl-hydracrylic Acid 3α-Tropanyl Ester1αH,5αH-Tropan-3α-ol, 2-(hydroxymethyl)-2-phenylhydracylate (ester)1αH,5αH-Tropan-3α-ol, 2-(hydroxymethyl)-2-phenylhydracylate (ester) (8CI)α,α-Bis(hydroxymethyl)benzeneacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-yl esterrel-(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
SCHEMBL23494923SCHEMBL23494924SCHEMBL30869376EX-A8032DMFCD01733106HY-W587927[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoateAS-86485
Database identifiers
- CAS
2515-36-8- PubChem CID
- 200685
- Nikkaji
- J54.856A
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Boiling point
- 489.2 · 489.2±45.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- solubility
- 2 mg/ml; · DMF: 2 mg/ml; DMSO: 10 mg/ml; Ethanol: 16 mg/ml; PBS (pH 7.2): 10 mg/ml
- form
- A crystalline solid
- pka
- 13.14 · 13.14±0.10(Predicted)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H311-H330-H315-H319-H335
- Precautionary statements
- 260 · P260-P264-P270-P271-P280-P284-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P320-P330-P361+P364-P332+P313-P337+P313-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- Hazard statements
- H302-H311-H330-H315-H319-H335
- Precautionary statements
- P260-P264-P270-P271-P280-P284-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P320-P330-P361+P364-P332+P313-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Descriptionα-Hydroxymethyl atropine is a byproduct in the synthesis of atropine. It reduces acetylcholine-induced contractile activity of isolated rat intestine when used at a concentration of 0.025 ng/ml.
UsesByproduct produced in the preparation of Atropine.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…