(1R,3R)-Methyl 1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate hydrochloride - ≥98% , CAS No.171752-68-4

CAS: 171752-68-4 Cat. No.: R191498 Molecular Weight: 386.83 EC Number: 895-176-6 PubChem CID: 11417803

GRADE & PURITY ≥98%

Synonyms

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride | (1R,3R)-9H-Pyrido[3,4-b]indole-3-carboxylic acid,1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph enyl),methyl ester,hydrochloride | DTXSID80465279 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl (1R, 3R)-1-(1, 3-benzodioxol-5-yl)-2, 3, 4, 9-tetrahydro-1H-pyrido[3, 4-b]indole-3-carboxylate;hydrochloride | (1R, 3R)-9H-Pyrido[3, 4-b]indole-3-carboxylic acid, 1, 2, 3, 4-tetrahydro-1-(3, 4-methylenedioxyph enyl), methyl ester, hydrochloride | DTXSID80465279 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197481
• Canonical Smiles: COC(=O)C1CC2=C(C(N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl
• IUPAC Name: methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
• InChIKey: ROYJOKDTCKPQHK-KQKCUOLZSA-N
• INCHI: 1S/C20H18N2O4.ClH/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;/h2-8,15,18,21-22H,9-10H2,1H3;1H/t15-,18-;/m1./s1
• Isomeric SMILES: COC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl
• PubChem CID: 11417803
• Molecular Weight: 386.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Alpha amino acid esters Beta carbolines 3-alkylindoles Benzodioxoles Aralkylamines Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Oxacyclic compounds Acetals Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Alpha-amino acid ester - Pyridoindole - Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Benzodioxole - Indole or derivatives - Aralkylamine - Benzenoid - Heteroaromatic compound - Pyrrole - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Secondary amine - Acetal - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Chemical and Physical Properties

• Molecular Weight: 386.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 386.103 Da
• Monoisotopic Mass: 386.103 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 544.000
• 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: 2

XLogP3