α-Hydroxymethyl Atropine - ≥98% , CAS No.2515-36-8

CAS: 2515-36-8 Cat. No.: H340343 Formula: C₁₈H₂₅NO₄ Peso molecolare: 319.40

GRADE & PURITY ≥98%

Synonyms

Benzeneacetic acid, alpha,alpha-bis(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-ylester, endo-(+-)- | 5-21-01-00242 (Beilstein Handbook Reference) | SCHEMBL23494924 | ALPHA-HYDROXYMETHYL ATROPINE | SCHEMBL23494923 | Tropic ester of alpha-oxymethylt

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

α-Hydroxymethyl Atropine is a byproduct produced in the preparation of Atropine.

Specifications

Sinonimi

Benzeneacetic acid, alpha,alpha-bis(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-ylester, endo-(+-)- | 5-21-01-00242 (Beilstein Handbook Reference) | SCHEMBL23494924 | ALPHA-HYDROXYMETHYL ATROPINE | SCHEMBL23494923 | Tropic ester of alpha-oxymethylt

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528768810
• Sorrisi canonici: CN1C2CCC1CC(C2)OC(=O)C(CO)(CO)C3=CC=CC=C3
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
• InChIKey: ICTCLIOSQZBOFS-XYPWUTKMSA-N
• INCHI: 1S/C18H25NO4/c1-19-14-7-8-15(19)10-16(9-14)23-17(22)18(11-20,12-21)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3/t14-,15+,16?
• Isomeri SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)(CO)C3=CC=CC=C3
• Peso molecolare: 319.40
• Reaxy-Rn: 1549723
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1549723&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Beta hydroxy acids and derivatives Piperidines N-alkylpyrrolidines Benzene and substituted derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Beta-hydroxy acid - Benzenoid - N-alkylpyrrolidine - Piperidine - Hydroxy acid - Monocyclic benzene moiety - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Solubilità: DMSO (Slightly), Methanol (Slightly)
• Punto di ebollizione (°C): 444.2-534.2° C at 760 mmHg (Predicted)
• Punto di fusione (°C): 144-146° C
• Peso molecolare: 319.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 319.178 Da
• Monoisotopic Mass: 319.178 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 403.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1