3-MERCAPTOPICOLINIC ACID HYDROCHLORIDE structure

3D Mol Similar

3-MERCAPTOPICOLINIC ACID HYDROCHLORIDE

: Iupac Name：3-sulfanylpyridine-2-carboxylic acid; CAS No.: 14623-54-2; Molecular Weight：155.171; Modify Date.: 2022-11-25 14:58; Introduction: A potent inhibitor of gluconeogenesis 3-MERCAPTOPICOLINIC ACID HYDROCHLORIDESupplier View more+

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1. Names and Identifiers

: 1.1 Name; 3-MERCAPTOPICOLINIC ACID HYDROCHLORIDE; 1.2 Synonyms; 2-Pyridinecarboxylic acid, 3-mercapto- 3-Mercapto-2-pyridinecarboxylic acid 3-Mercapto-2-pyridinecarboxylic acid Hydrochloride 3-Mercaptopicolinic acid 3-MERCAPTOPICOLINIC ACID HYDROCHLORIDE 3-MercaptopicolinicacidHCl 3-Mercaptopyridine-2-carboxylic acid 3-Sulfanylpyridine-2-carboxylic acid Picolinic acid, 3-mercapto- SKF 34288; View all

1.3 CAS No.: 14623-54-2

1.4 CID: 119070

1.5 EINECS(EC#): 604-518-3

1.6 Molecular Formula: C6H5NO2S (isomer)

1.7 Inchi: InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)

1.8 InChIkey: ZYFDNIOIEFZULT-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(N=C1)C(=O)O)S

1.10 Isomers Smiles: C1=CC(=C(N=C1)C(=O)O)S

2. Properties

2.1 Density: 1.439

2.1 Melting point: 200°C dec.

2.1 Boiling point: 337.6°Cat760mmHg

2.1 Refractive index: 1.652

2.1 Flash Point: 158°C

2.1 Precise Quality: 155.00400

2.1 PSA: 88.99000

2.1 logP: 1.06850

2.1 Chemical Properties: Light Yellow Crystals

3. Use and Manufacturing

3.1 Usage: A potent inhibitor of gluconeogenesis 3-MERCAPTOPICOLINIC ACID HYDROCHLORIDESupplier

4. Synthesis Route

14623-54-2Total: 6 Synthesis Route

874-24-8 116 Suppliers

14623-54-2 13 Suppliers

Literatures:
Krapcho; Haydar Journal of Heterocyclic Chemistry, 2001 , vol. 38, # 5 p. 1153 - 1166
Yield: null

1462-86-8 131 Suppliers

14623-54-2 13 Suppliers

Literatures:
Sucharda; Troszkiewiczowna Roczniki Chemii, 1932 , vol. 12, p. 493,495 Chem. Zentralbl., 1932 , vol. 103, # II p. 3400
Yield: null

62733-99-7 52 Suppliers

14623-54-2 13 Suppliers

Literatures:
Krapcho; Haydar Journal of Heterocyclic Chemistry, 2001 , vol. 38, # 5 p. 1153 - 1166
Yield: null

View all

5. Precursor and Product

precursor:

178811-41-1

874-24-8

55758-02-6

62733-99-7

1462-86-8

178811-40-0

product :

6602-52-4

6. Other Information

6.0 Chemical Properties: Light Yellow Crystals

6.1 Uses: A potent inhibitor of gluconeogenesis

6.2 Mesh: Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

6.3 Mesh Entry Terms: 3-mercapto-2-pyridinecarboxylic acid

7. Computational chemical data

Molecular Weight: 155.171g/mol
Molecular Formula: C₆H₅NO₂S
Compound Is Canonicalized: True
XLogP3-AA: 0.9
Exact Mass: 155.00409958
Monoisotopic Mass: 155.00409958
Complexity: 140
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 51.2
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiMABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgQACAAACAjB1gQ8iZIIEgSoATT3TASCgCA3AiAI2D24bNgKJvLAlbGEcQhkwAHY2QeYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==