(S)-4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid - ≥97% , CAS No.59981-63-4

CAS: 59981-63-4 Cat. No.: S356602 Molecular Weight: 167.17 EC Number: 860-040-7

GRADE & PURITY ≥97%

Synonyms

Spinacine | AKOS016370682 | 1H-Imidazo(4,5-c)pyridine-6-carboxylic acid, 4,5,6,7-tetrahydro-, (S)- | 4,5,6,7-TETRAHYDRO-3H-IMIDAZO(4,5-C)PYRIDINE-6.ALPHA.-CARBOXYLIC ACID | SCHEMBL3739922 | L-Spinacine | L-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE-6-CA

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Spinacine is a condensation product of formaldehyde and histidine and an endogenous metabolite.

Specifications

Synonyms

Spinacine | AKOS016370682 | 1H-Imidazo(4, 5-c)pyridine-6-carboxylic acid, 4, 5, 6, 7-tetrahydro-, (S)- | 4, 5, 6, 7-TETRAHYDRO-3H-IMIDAZO(4, 5-C)PYRIDINE-6.ALPHA.-CARBOXYLIC ACID | SCHEMBL3739922 | L-Spinacine | L-4, 5, 6, 7-TETRAHYDRO-1H-IMIDAZO[4, 5-C]PYRIDINE-6-CA

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(NCC2=C1N=CN2)C(=O)O
• IUPAC Name: (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
• InChIKey: YCFJXOFFQLPCHD-YFKPBYRVSA-N
• INCHI: 1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1
• Isomeric SMILES: C1[C@H](NCC2=C1N=CN2)C(=O)O
• Alternate CAS: 88980-06-7
• Molecular Weight: 167.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Imidazopyridines Imidazopiperidines Aralkylamines Imidazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: L-alpha-amino acid - Imidazopiperidine - Imidazopyridine - Aralkylamine - Azole - Imidazole - Heteroaromatic compound - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

• Boil Point(°C): ~552.2° C at 760 mmHg (Predicted)
• Melt Point(°C): 299.20° C (Predicted)
• Molecular Weight: 167.170 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.069 Da
• Monoisotopic Mass: 167.069 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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