5-{1-[(2-aminophenyl)imino]ethyl}-1,6-dihydroxy-4-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 153921
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: Cc1cc(=O)n(c(c1/C(=N/c1ccccc1N)/C)O)O
• Canonical SMILES: Cc1cc(=O)n(c(c1/C(=N/c1ccccc1N)/C)O)O
• InChI: InChI=1S/C14H15N3O3/c1-8-7-12(18)17(20)14(19)13(8)9(2)16-11-6-4-3-5-10(11)15/h3-7,19-20H,15H2,1-2H3
• InChIKey: SGJLINMLDNLWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-aminophenyl)imino]ethyl}-1,6-dihydroxy-4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{1-[(2-aminophenyl)imino]ethyl}-1,6-dihydroxy-4-methylpyridin-2-one
• Synonyms: 5-[1-[(2-Aminophenyl)imino]ethyl]-1,6-dihydroxy-4-methyl-2(1H)-pyridinone; SUN B8155

Database IDs

• CAS Number: 345893-91-6
• MDL Number: MFCD08276926
• PubChem SID: 162248060; 24724606
• PubChem CID: 16079007

CALCULATED PROPERTIES

• Acid pKa: 6.2023816
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4000698
• LogD (pH = 7.4): 0.2556854
• Log P: 1.490535
• Molar Refractivity: 88.3667 cm^3
• Polarizability: 28.16555 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C14H15N3O3

DETAILS

Sigma Aldrich - S3321

Biochem/physiol Actions
SUN B8155 is a nonpeptide calcitonin receptor agonist.