2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carboxylic acid

• ChemBase ID: 152050
• Molecular Formular: C15H20O7
• Molecular Mass: 312.3151
• Monoisotopic Mass: 312.12090298
• SMILES: c1cc2c(cc1C(=O)O)OCCOCCOCCOCCO2
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C15H20O7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2,(H,16,17)
• InChIKey: FBNLTQGIRRAGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carboxylic acid
• IUPAC Traditional name: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carboxylic acid
• Synonyms: (Benzo-15-crown-5)-4′-carboxylic acid; 4′-Carboxybenzo-15-crown-5; (苯并-15-冠-5)-4′-羧酸; 4′-羧基苯并-15-冠-5

Database IDs

• CAS Number: 56683-55-7
• MDL Number: MFCD00143276
• Beilstein Number: 1597153
• PubChem SID: 24853082; 162246195
• PubChem CID: 2724800

CALCULATED PROPERTIES

• Acid pKa: 4.1342926
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3780223
• LogD (pH = 7.4): -2.074035
• Log P: 1.0030347
• Molar Refractivity: 77.4021 cm^3
• Polarizability: 30.212927 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C15H20O7

DETAILS

Sigma Aldrich - 21874

Packaging
1 g in glass bottle