SM 6586 , CAS No.103898-38-0

CAS: 103898-38-0 Cat. No.: S1306775 PubChem CID: 128443

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

ANTAGONIST

이름과 식별자

정식 스마일

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C3=NC(=NO3)CN(C)CC4=CC=CC=C4

IUPAC Name

methyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

InChIKey

HHVCXSOKQHQGFB-UHFFFAOYSA-N

INCHI

1S/C26H27N5O5/c1-16-22(25-28-21(29-36-25)15-30(3)14-18-9-6-5-7-10-18)24(23(17(2)27-16)26(32)35-4)19-11-8-12-20(13-19)31(33)34/h5-13,24,27H,14-15H2,1-4H3

이성체 SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C3=NC(=NO3)CN(C)CC4=CC=CC=C4

대체 CAS

103898-38-0

PubChem CID

128443

MeSH 용어

methyl 1,4-dihydro-2,6-dimethyl-3-(3-N-benzyl-N-methylaminomethyl-1,2,4-oxadiazolyl-5-yl)-4-(3-nitrophenyl)pyridine-5-carboxylate;SM 6586;SM-6586

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Nitrobenzenes Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Vinylogous amides Methyl esters Heteroaromatic compounds Enoate esters 1,2,4-oxadiazoles Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Dihydropyridinecarboxylic acid derivative - Nitroaromatic compound - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Oxadiazole - Azole - 1,2,4-oxadiazole - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Monocarboxylic acid or derivatives - Enamine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• 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

화학 및 물리적 특성

• 분자량: 489.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 489.201 Da
• Monoisotopic Mass: 489.201 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 878.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 103898-38-0. InChIKey HHVCXSOKQHQGFB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.