2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 147199
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.C1CCC2=NCCCN2CC1
• Canonical SMILES: C1CCN2C(=NCCC2)CC1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C9H16N2.C7H8O3S/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H2;2-5H,1H3,(H,8,9,10)
• InChIKey: VAIAHWBLSPENDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 1,8-diazabicycloundec-7-ene; toluenesulfonic acid
• Synonyms: 1,8-Diazabicyclo[5.4.0]undec-7-ene, compound with p-toluenesulfonic acid (1:1); 1,8-二氮杂二环[5.4.0]十一碳-7-烯和对甲苯磺酸 (1:1) 的混合物

Database IDs

• CAS Number: 51376-18-2
• EC Number: 257-164-3
• MDL Number: MFCD02093621
• PubChem SID: 162241390; 24871559
• PubChem CID: 16213214

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70.9-90.7 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Empirical Formula (Hill Notation): C16H24N2O3S

DETAILS

Sigma Aldrich - 480258

Application
Polymerization catalyst.
Packaging
50 g in glass bottle