O6-tert-butyl O3-methyl 1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3,6-dicarboxylate - ≥97% , CAS No.1206248-72-7

CAS: 1206248-72-7 Cat. No.: O627341 Molecular Weight: 281.31 EC Number: 857-198-4 PubChem CID: 72206670

GRADE & PURITY ≥97%

Synonyms

6-tert-Butyl 3-methyl 4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-3,6(7H)-dicarboxylate | MFCD14581761 | AKOS016353143 | O6-tert-butyl O3-methyl 1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3,6-dicarboxylate | F87761 | PS-18814 | SCHEMBL19005816 | EN300-384293 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-tert-Butyl 3-methyl 4, 5-dihydro-1H-pyrazolo[3, 4-c]pyridine-3, 6(7H)-dicarboxylate | MFCD14581761 | AKOS016353143 | O6-tert-butyl O3-methyl 1, 4, 5, 7-tetrahydropyrazolo[3, 4-c]pyridine-3, 6-dicarboxylate | F87761 | PS-18814 | SCHEMBL19005816 | EN300-384293 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)NN=C2C(=O)OC
• IUPAC Name: 6-O-tert-butyl 3-O-methyl 1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3,6-dicarboxylate
• InChIKey: LPBHXPQDNXHAOT-UHFFFAOYSA-N
• INCHI: 1S/C13H19N3O4/c1-13(2,3)20-12(18)16-6-5-8-9(7-16)14-15-10(8)11(17)19-4/h5-7H2,1-4H3,(H,14,15)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)NN=C2C(=O)OC
• Alternate CAS: 1206248-72-7
• PubChem CID: 72206670
• Molecular Weight: 281.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Methyl esters Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Heteroaromatic compound - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by 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

Chemical and Physical Properties

• Molecular Weight: 281.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 281.138 Da
• Monoisotopic Mass: 281.138 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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