Nicotinuric Acid
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Basic information
- CAS
583-08-4- Standard SMILES
O=C(O)CNC(=O)c1cccnc1- InChIKey
ZBSGKPYXQINNGF-UHFFFAOYSA-N- Molecular formula
- C8H8N2O3
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.05349212
Overview
N-nicotinoylglycine is an N-acylglycine having nicotinoyl as the acyl substituent. It has a role as a human urinary metabolite.
Names & identifiers
- Preferred name
- Nicotinuric Acid
- IUPAC
- 2-(pyridine-3-carbonylamino)acetic acid
- English name
- N-Nicotinoylglycine
- Molecular formula
- C8H8N2O3
- Molecular weight
- 180.16
Names & synonyms
Nicotinuric acid583-08-4NicotinoylglycineN-NicotinylglycineGlycine, N-(3-pyridinylcarbonyl)-Glycine, N-nicotinoyl-2-(pyridine-3-carbonylamino)acetic acidDTXSID5020702277V5315PIUNSC-712732-(pyridin-3-ylformamido)acetic acidRefChem:854130
Show more names
C05380NSC71273ST5410375NSC 71273Nic-Gly-OHNicotinuricN4751_SIGMANicotinurate
DTXCID50129513209-497-02-(Nicotinamido)acetic acidNicotinylglycineN-NicotinoylglycineNicotinoyl-glycineN-(Pyridin-3-ylcarbonyl)glycine2-[(3-Pyridinylcarbonyl)amino]acetic acid
Database identifiers
- CAS
583-08-4- PubChem CID
- 68499
- DTXSID
DTXSID50207022- ChEMBL
CHEMBL458725- ChEBI
CHEBI:7563- UNII
- 77V5315PIU
- EC Number
- 209-497-0
- Nikkaji
- J11.524J
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 206
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section138.08 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 256 · 256-2580C (dec.)
- Boiling point
- 85 · 85-90 °C(Press: 12-20 Torr)
- Density
- 1.49 g/cm3 · 1.49 g/cm3
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 3.1 · 3.10±0.10(Predicted)
- color
- White to Off-White
- Water Solubility
- 1 M · Soluble in dimethyl sulfoxide, methanol, water, and 1M NH4OH (50 mg/mL).
- InChI
- 1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2933.39.9200
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesA Niacin analog for therapeutic use. Antiproliferative.
UsesN-Nicotinoylglycine can be used to antiproliferative and as a Niacin analog for therapeutic use.
Additional notes
DefinitionChEBI: An N-acylglycine having nicotinoyl as the acyl substituent.
Suppliers
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Related reactions
1 records
Compound notes
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