Basic information
- CAS
5407-89-6- Standard SMILES
CC(C)Cc1ccc(C(=O)O)c(=O)[nH]1- InChIKey
BUAVQAKNYKBRRO-UHFFFAOYSA-N- Molecular formula
- C10H13NO3
- Average molar mass
- 195.21 g/mol
- Monoisotopic mass
- 195.08954328
Names & identifiers
- Preferred name
- 6-(2-Methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
- IUPAC
- 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carboxylic acid
- English name
- 2-Hydroxy-6-isobutylnicotinic acid
- Molecular formula
- C10H13NO3
- Molecular weight
- 195.21512
Names & synonyms
5407-89-66-Isobutyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid6-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acidNSC10734CHEMBL51562SCHEMBL9337517SCHEMBL30946344DTXSID60278940BUAVQAKNYKBRRO-UHFFFAOYSA-NNSC-107346-isobutyl-1,2-dihydro-2-oxopyridine-3-carboxylic acid2-Hydroxy-6-isobutylnicotinic acid
Database identifiers
- CAS
5407-89-6- PubChem CID
- 223263
- DTXSID
DTXSID60278940- ChEMBL
CHEMBL51562
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- form
- solid
- InChI
- 1S/C10H13NO3/c1-6(2)5-7-3-4-8(10(13)14)9(12)11-7/h3-4,6H,5H2,1-2H3,(H,11,12)(H,13,14)
- InChIKey
- BUAVQAKNYKBRRO-UHFFFAOYSA-N
- SMILES
- CC(C)CC1=CC=C(C(O)=O)C(O)=N1
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P332+P313-P337+P313-P362+P364
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P332+P313-P337+P313-P362+P364
Chemistry & industry
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
1 records
Compound notes
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