2-(benzyloxy)-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene

• ChemBase ID: 161798
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1c(c(cc(c1)C(C[N+](=O)[O-])OC)OCc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C(C[N+](=O)[O-])OC
• InChI: InChI=1S/C17H19NO5/c1-21-15-9-8-14(17(22-2)11-18(19)20)10-16(15)23-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3
• InChIKey: VHENNGKCCKIURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene
• IUPAC Traditional name: 2-(benzyloxy)-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene
• Synonyms: 1-Methoxy-1-(3-benzyloxy-4-methoxyphenyl)-2-nitroethane; 1-Methoxy-4-(1-methoxy-2-nitroethyl)-2-(phenylmethoxy)benzene; 2-Benzyloxy-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene

Database IDs

• CAS Number: 29973-92-0
• PubChem SID: 162255933
• PubChem CID: 53434929

CALCULATED PROPERTIES

• Acid pKa: 7.0268135
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1532216
• LogD (pH = 7.4): 2.6405735
• Log P: 3.1659298
• Molar Refractivity: 85.4529 cm^3
• Polarizability: 33.08389 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B286410

Papaverine intermediate.

REFERENCES

• Chen, C., et al.: J. Pharm. Sci., 60, 1634 (1971)