2-(4,5-dihydro-1,3-oxazol-2-yl)quinoline; dichloropalladium

• ChemBase ID: 142770
• Molecular Formular: C12H10Cl2N2OPd
• Molecular Mass: 375.5466
• Monoisotopic Mass: 373.92050431
• SMILES: c1ccc2c(c1)ccc(n2)C1=NCCO1.Cl[Pd]Cl
• Canonical SMILES: C1CN=C(O1)c1ccc2c(n1)cccc2.Cl[Pd]Cl
• InChI: InChI=1S/C12H10N2O.2ClH.Pd/c1-2-4-10-9(3-1)5-6-11(14-10)12-13-7-8-15-12;;;/h1-6H,7-8H2;2*1H;/q;;;+2/p-2
• InChIKey: DQWIOWASGZSKNG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1,3-oxazol-2-yl)quinoline; dichloropalladium
• IUPAC Traditional name: 2-(4,5-dihydro-1,3-oxazol-2-yl)quinoline; palladium chloride
• Synonyms: Pd(quinox)Cl2; Dichloro[2-(4,5-dihydro-2-oxazolyl)quinoline]palladium(II); 二氯[2-(4,5-二氢-2-噁唑基)喹啉]钯(II)

Database IDs

• CAS Number: 1150097-98-5
• MDL Number: MFCD16875666
• PubChem SID: 162236996
• PubChem CID: 42636449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3463037
• LogD (pH = 7.4): 2.3519018
• Log P: 2.3519738
• Molar Refractivity: 56.8863 cm^3
• Polarizability: 23.172993 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ≥97.0% (AT)
• Empirical Formula (Hill Notation): C12H10Cl2N2OPd

DETAILS

Sigma Aldrich - 713929

Packaging
100 mg in glass bottle