2-hydroxypropanoic acid; 7-ethoxyacridine-3,9-diamine

• ChemBase ID: 121643
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12c(c3c(nc1ccc(c2)OCC)cc(cc3)N)N.C(=O)(C(O)C)O
• Canonical SMILES: OC(=O)C(O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N
• InChI: InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6)
• InChIKey: IYLLULUTZPKQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanoic acid; 7-ethoxyacridine-3,9-diamine
• IUPAC Traditional name: 6,9-diamino-2-ethoxyacridine; lactic acid; 2-hydroxypropanoic acid; 7-ethoxyacridine-3,9-diamine
• Synonyms: 7-ethoxyacridine-3,9-diamine 2-hydroxypropanoate; Ethacridine lactate; Acrinol; Rivanol; Ethacridine

Database IDs

• CAS Number: 442-16-0; 1837-57-6
• PubChem SID: 162215996
• PubChem CID: 15789
• ATC CODE: B05CA08; D08AA01
• CHEMBL: 582355
• Chemspider ID: 15012
• KEGG ID: D01248
• Wikipedia Title: Ethacridine_lactate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34966347
• LogD (pH = 7.4): 0.37737724
• Log P: 2.0475123
• Molar Refractivity: 76.6701 cm^3
• Polarizability: 31.169264 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: D,L-Lactic acid
• Application(s): Antiseptic; Disinfectant

REFERENCES

• Albert, A. et al., Chem. Ind. (London), 1942, 159, (synth)
• Sasa, T., Yuki Gosei Kagaku Kyokaishi, 1954, 12, 24; CA, 51, 2780, (synth)
• Gabler, K. et al., Pharmazie, 1957, 12, 79, (rev)
• Khaletskii, A.M. et al., Zh. Obshch. Khim., 1958, 28, 2821; CA, 53, 9224
• Florea, I., Rev. Roum. Chim., 1972, 17, 1457, (detn, P)
• U.S.S.R. Pat., 1974, 433 332; CA, 1975, 82, 51103m, (detn, Cl2, ClO(-))
• Rising, T.J. et al., Arzneim.-Forsch., 1977, 27, 872; 1978, 28, 631, (metab)
• Neidle, S. et al., Acta Cryst. B, 1982, 38, 2420, (cryst struct)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 3536, (synonyms)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 782
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, EDW500