tert-​butyl 3-​amino-​1H-​pyrazole-​1-​carboxylate - ≥97% , CAS No.863504-84-1

CAS: 863504-84-1 Cat. No.: T177718 Molecular Weight: 183.21 EC Number: 830-153-6 PubChem CID: 51358380

GRADE & PURITY ≥97%

Synonyms

SY100231 | SB40788 | SLWKHFGJHAEQPD-UHFFFAOYSA-N | 1H-Pyrazole-1-carboxylic acid, 3-amino-, 1,1-dimethylethyl ester | TERT-BUTYL 3-AMINOPYRAZOLE-1-CARBOXYLATE | 1,1-dimethylethyl 3-amino-1H-pyrazole-1-carboxylate | tert-Butyl3-amino-1H-pyrazole-1-carboxyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SY100231 | SB40788 | SLWKHFGJHAEQPD-UHFFFAOYSA-N | 1H-Pyrazole-1-carboxylic acid, 3-amino-, 1, 1-dimethylethyl ester | TERT-BUTYL 3-AMINOPYRAZOLE-1-CARBOXYLATE | 1, 1-dimethylethyl 3-amino-1H-pyrazole-1-carboxylate | tert-Butyl3-amino-1H-pyrazole-1-carboxyl

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488201514
• Canonical Smiles: CC(C)(C)OC(=O)N1C=CC(=N1)N
• IUPAC Name: tert-butyl 3-aminopyrazole-1-carboxylate
• InChIKey: SLWKHFGJHAEQPD-UHFFFAOYSA-N
• INCHI: 1S/C8H13N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3,(H2,9,10)
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=CC(=N1)N
• PubChem CID: 51358380
• Molecular Weight: 183.21

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: Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-1-carboxylic acid or derivatives - Imidolactam - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic 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: 183.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 183.101 Da
• Monoisotopic Mass: 183.101 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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