2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

• ChemBase ID: 122315
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: C1(=NC(C(=O)N1)(C(C)C)C)c1c(C(=O)O)cccn1
• Canonical SMILES: CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C
• InChI: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
• InChIKey: CLQMBPJKHLGMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: imazapyr
• Synonyms: 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid; Imazapyr; Imazapyr; 灭草烟

Database IDs

• CAS Number: 81334-34-1
• MDL Number: MFCD00144470
• Beilstein Number: 5442754
• PubChem SID: 24899133; 162216668; 24863579
• PubChem CID: 54738
• KEGG ID: C18864
• Wikipedia Title: Imazapyr

CALCULATED PROPERTIES

• Acid pKa: 3.6559014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39163113
• LogD (pH = 7.4): -1.8635663
• Log P: 1.4649472
• Molar Refractivity: 68.0271 cm^3
• Polarizability: 25.907177 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: US5682500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H412
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C13H15N3O3

DETAILS

Sigma Aldrich - 37877

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH