prop-2-en-1-yl N-(9-chloro-6-{[(prop-2-en-1-yloxy)carbonyl]amino}acridin-3-yl)carbamate

• ChemBase ID: 162153
• Molecular Formular: C21H18ClN3O4
• Molecular Mass: 411.83832
• Monoisotopic Mass: 411.09858375
• SMILES: Clc1c2c(nc3c1ccc(c3)NC(=O)OCC=C)cc(cc2)NC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)Nc1ccc2c(c1)nc1c(c2Cl)ccc(c1)NC(=O)OCC=C
• InChI: InChI=1S/C21H18ClN3O4/c1-3-9-28-20(26)23-13-5-7-15-17(11-13)25-18-12-14(6-8-16(18)19(15)22)24-21(27)29-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,26)(H,24,27)
• InChIKey: QSDSFWYUDYFZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(9-chloro-6-{[(prop-2-en-1-yloxy)carbonyl]amino}acridin-3-yl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(9-chloro-6-{[(prop-2-en-1-yloxy)carbonyl]amino}acridin-3-yl)carbamate
• Synonyms: 2,7-Bis(alloxycarbonylamino)-9-chloroacridine, Technical Grade

Database IDs

• CAS Number: 887353-21-1
• PubChem SID: 162256288
• PubChem CID: 5047629

CALCULATED PROPERTIES

• Acid pKa: 12.471527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2674866
• LogD (pH = 7.4): 5.286523
• Log P: 5.286775
• Molar Refractivity: 112.1609 cm^3
• Polarizability: 44.35201 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Yellow Solid
• Melting Point: 225°C (dec.)

Safety Information

• Storage Condition: Refrigerator