2-chloro-4-(morpholine-4-carbonyl)quinoline

• ChemBase ID: 236202
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(c1c2c(nc(c1)Cl)cccc2)N1CCOCC1
• Canonical SMILES: Clc1nc2ccccc2c(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H13ClN2O2/c15-13-9-11(10-3-1-2-4-12(10)16-13)14(18)17-5-7-19-8-6-17/h1-4,9H,5-8H2
• InChIKey: CZIBPNKKMSNWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(morpholine-4-carbonyl)quinoline
• IUPAC Traditional name: 2-chloro-4-(morpholine-4-carbonyl)quinoline
• Synonyms: 2-chloro-4-(morpholin-4-ylcarbonyl)quinoline

Database IDs

• CAS Number: 135323-95-4
• MDL Number: MFCD02139969
• PubChem SID: 164292112
• PubChem CID: 845801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0346138
• LogD (pH = 7.4): 2.0346143
• Log P: 2.0346143
• Molar Refractivity: 73.7917 cm^3
• Polarizability: 29.038494 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%