Compound Selection

Formula: C14H13NO4

MW: 259.26

CAS: 83-95-4

MDL: MFCD00275927

TNP: TNP00202

SKIMMIANINE; Chloroxylonine,Skimmianine

LogP: 2.53

LogS: -3.85

Acceptors: 4

Donors: 0

Rotation Bonds: 3

Chiral Centers: 0

N+O: 5

LIPINSKY: 4

IUPAC: 4,7,8-trimethoxyfurano[2,3-b]quinoline

Smiles: c12nc3occc3c(c1ccc(c2OC)OC)OC

Merck 13 Reference: Monograph Number: 0008632

Title: Skimmianine

CAS Registry Number: 83-95-4

CAS Name: 4,7,8-Trimethoxyfuro[2,3-b]quinoline

Additional Names: b-fagarine; 7,8-dimethoxydictamnine

Molecular Formula: C14H13NO4

Molecular Weight: 259.26.

Percent Composition: C 64.86%, H 5.05%, N 5.40%, O 24.68%

Literature References: In Skimmia japonica Thunb., Fagara spp., Glycosmis pentaphylla Corr., Ruta graveolens L., Rutaceae: Honda, Arch. Exp. Pathol. Pharmakol. 52, 83 (1904); Paris, Moyse-Mignon, Ann. Pharm. Fr. 5, 410 (1947), C.A. 42, 3909h (1948); Chatterjee, Majumdar, J. Am. Chem. Soc. 76, 2459 (1954); Schneider, Arzneim.-Forsch. 14, 435 (1964). Identity with b-fagarine: Deulofeu et al., J. Am. Chem. Soc. 64, 2326 (1942). Structure: Asahina, Inubuse, Ber. 63, 2052 (1930).

Properties: Pyramids, octahedral rods from alcohol. mp 178. uv max (ethanol): 212, 251, 321, 331 nm (log e 4.10, 4.91, 3.89, 3.91). Neutral to litmus. Sol in alcohol, chloroform; slightly in ether, amyl alcohol and carbon disulfide; practically insol in water and petr ether.

Melting point: mp 178

Absorption maximum: uv max (ethanol): 212, 251, 321, 331 nm (log e 4.10, 4.91, 3.89, 3.91)

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