3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide

• ChemBase ID: 130598
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: CCCC(=O)CC(=O)N[C@H]1CCOC1=O
• Canonical SMILES: CCCC(=O)CC(=O)N[C@H]1CCOC1=O
• InChI: InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
• InChIKey: YRYOXRMDHALAFL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
• IUPAC Traditional name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
• Synonyms: N-(β-Ketocaproyl)-L-homoserine lactone; N-(3-Oxohexanoyl)-homoserine Lactone; (S)-3-Oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide; N-(Ketocaproyl)-L-homoserine Lactone; N-(3-氧代己酰)-L-高丝氨酸内酯; N-(β-酮己酰)-L-高丝氨酸内酯

Database IDs

• CAS Number: 143537-62-6
• MDL Number: MFCD00171363
• PubChem SID: 162224876; 24896225
• PubChem CID: 688505

CALCULATED PROPERTIES

• Acid pKa: 10.309674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28460795
• LogD (pH = 7.4): 0.28408146
• Log P: 0.28461465
• Molar Refractivity: 51.9811 cm^3
• Polarizability: 20.565758 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 72-74°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - K3007

包装
10, 50 mg in poly bottle

Toronto Research Chemicals - K180750

An autoinducer of P. fischeri luciferase. A specfic genetic regulator that is unrelated to at least one of the enzyme systems that it induces, and it acts after excretion and accumulation in the extracellular medium.

REFERENCES

• Eberhard, A., et al.: Biochemistry, 20, 2444 (1981)