pentachlorophenyl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 58390
• Molecular Formular: C16H10Cl5NO4
• Molecular Mass: 457.5199
• Monoisotopic Mass: 454.90524621
• SMILES: C(=O)(NCC(=O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C16H10Cl5NO4/c17-10-11(18)13(20)15(14(21)12(10)19)26-9(23)6-22-16(24)25-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,22,24)
• InChIKey: RZCFLGRUTAWUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorophenyl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: pentachlorophenyl 2-{[(benzyloxy)carbonyl]amino}acetate
• Synonyms: Pentachlorophenyl N-[(benzyloxy)carbonyl]glycinate

Database IDs

• MDL Number: MFCD00371500
• PubChem SID: 162063153
• PubChem CID: 2053727

CALCULATED PROPERTIES

• Acid pKa: 10.128235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.839202
• LogD (pH = 7.4): 5.8384924
• Log P: 5.839211
• Molar Refractivity: 100.2541 cm^3
• Polarizability: 39.776016 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false