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

• ChemBase ID: 127799
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: O=C(O)c1c(ncc(c1)C)C1=NC(C(=O)N1)(C(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)
• InChIKey: PVSGXWMWNRGTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC Systematic name: 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: imazapic
• Synonyms: 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-3-pyridinecarboxylic acid; Imazapic; Imazapic; 2-(4-异丙基-4-甲基-5-氧-2-咪唑啉-2-基)-5-甲基烟酸; 甲咪唑烟酸; 甲基咪草烟

Database IDs

• CAS Number: 104098-48-8
• MDL Number: MFCD04307828
• PubChem SID: 24860995; 162222117
• PubChem CID: 91770
• Chemspider ID: 82867
• Wikipedia Title: Imazapic

CALCULATED PROPERTIES

• Acid pKa: 3.6784585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.122167386
• LogD (pH = 7.4): -1.349883
• Log P: 1.8283861
• Molar Refractivity: 73.0683 cm^3
• Polarizability: 27.663776 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Safety Statements: R
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17N3O3

DETAILS

Sigma Aldrich - 34179

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