2-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 294097
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: O=C1N([C@H]2CC[C@H](O)CC2)C(=O)c2c1cccc2
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H15NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2/t9-,10-
• InChIKey: YLHCMDNAKVPTIO-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(1r,4r)-4-hydroxycyclohexyl]isoindole-1,3-dione
• Synonyms: 2-(trans-4-Hydroxycyclohexyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 99337-98-1
• PubChem SID: 180679628
• PubChem CID: 288726

CALCULATED PROPERTIES

• Acid pKa: 15.256498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3296511
• LogD (pH = 7.4): 1.3296511
• Log P: 1.3296511
• Molar Refractivity: 66.8952 cm^3
• Polarizability: 25.093678 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%