ORG-25935 hydrochloride - ≥98% , CAS No.949588-40-3

CAS: 949588-40-3 Cat. No.: O974803 PubChem CID: 11740218

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(CC1CCC2=C(C1C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O.Cl
• IUPAC Name: 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride
• InChIKey: SDTLOODMXMDJFX-JKSHRDEXSA-N
• INCHI: 1S/C21H25NO3.ClH/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15;/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24);1H/t17-,21+;/m1./s1
• Isomeric SMILES: CN(C[C@H]1CCC2=C([C@H]1C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O.Cl
• Alternate CAS: 949588-40-3,1146978-08-6
• PubChem CID: 11740218
• MeSH Entry Terms: cis-N-methyl-N-(6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-ylmethyl)aminomethylcarboxylic acid hydrochloride;N-methyl-N-(6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-ylmethyl)aminomethylcarboxylic acid;Org 25935;Org-25935;Org25935;SCH 900435

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Alpha amino acids Anisoles Aralkylamines Alkyl aryl ethers Benzene and substituted derivatives Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Tetralin - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: 375.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 375.16 Da
• Monoisotopic Mass: 375.16 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 435.000
• 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

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