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(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid

PubChem CID
119058162
Structure
(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid_small.png
(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid_3D_Structure.png
Molecular Formula
Synonyms
  • (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
  • CHEBI:132306
  • C21413
  • Q27225526
Molecular Weight
228.25 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-06-02
  • Modify:
    2025-01-18
Description
(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/t8-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WGOVWFNMPRCMBJ-MRVPVSSYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1C=C[C@H](C2=C1NC3=CC=CC=C3N2)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H12N2O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 KEGG ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
228.25 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
228.089877630 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
228.089877630 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
61.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
400
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2015.09.10)

5 Classification

5.1 ChEBI Ontology

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

  1. ChEBI
    (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132306
  2. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  3. Wikidata
    (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
    https://www.wikidata.org/wiki/Q27225526
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS