3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

• ChemBase ID: 101057
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(c2c(OCCCO2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1OCCCO2
• InChI: InChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
• InChIKey: XUXFXVMZIJMUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

Database IDs

• CAS Number: 66410-67-1
• MDL Number: MFCD03783556
• PubChem SID: 162088511
• PubChem CID: 2794985

CALCULATED PROPERTIES

• Acid pKa: 3.4842374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8029027
• LogD (pH = 7.4): -2.1761122
• Log P: 1.203921
• Molar Refractivity: 49.137 cm^3
• Polarizability: 18.861853 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%