UCSF

ZINC01081066

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 9 Yes

Popular Name: 2-PYRAZINECARBOXYLIC ACID 2-PYRAZINECARBOXYLIC ACID

Find On: PubMed — Wikipedia — Google

CAS Numbers: 304656-23-3 , 98-97-5 , N/A , [98-97-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 1.45 -48.05 0 4 -1 66 123.091 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 222 - 225 Acros Organics
MP 222-225 °C (dec.)(lit.) Indofine
MP 222-225°(dec.) Oakwood Chemical
MP 224 - 225 Enamine Building Blocks
MP 224...225 Enamine Building Blocks
MP 225 - 227 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Matrix Scientific
Purity 99% APIChem
Melting_Point ca 225? dec. Alfa-Aesar
Melting_Point ca 225° dec. Alfa-Aesar
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.81 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 6300 0.81 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
Hydroxycarboxylic acid-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )