2,3-dihydro-1H-isoindole-1,3-dione; 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine

• ChemBase ID: 139245
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1ccc2c(c1)C(=O)NC2=O.C1CCC2=NCCCN2CC1
• Canonical SMILES: C1CCN2C(=NCCC2)CC1.O=C1NC(=O)c2c1cccc2
• InChI: InChI=1S/C9H16N2.C8H5NO2/c1-2-5-9-10-6-4-8-11(9)7-3-1;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-8H2;1-4H,(H,9,10,11)
• InChIKey: BLFUSYFCQXDQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindole-1,3-dione; 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine
• IUPAC Traditional name: 1,8-diazabicycloundec-7-ene; phthalimide
• Synonyms: Phthalimide DBU salt; 邻苯二甲酰亚胺-DBU 盐

Database IDs

• CAS Number: 119812-51-0
• MDL Number: MFCD00191683
• Beilstein Number: 4343711
• PubChem SID: 24887501; 162233493
• PubChem CID: 14331607

CALCULATED PROPERTIES

• Acid pKa: 8.402129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69284976
• LogD (pH = 7.4): 0.6526804
• Log P: 0.69342303
• Molar Refractivity: 39.3148 cm^3
• Polarizability: 14.162762 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C8H5NO2 · C9H16N2

DETAILS

Sigma Aldrich - 79785

Other Notes
Reagent for Gabriel syntheses of amines soluble in CH2Cl21,2