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419534-31-9

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Basic Information
CAS No.: 419534-31-9
Name: 9-cis Acitretin
Article Data: 20
Molecular Structure:
Molecular Structure of 419534-31-9 (9-cis Acitretin)
Formula: C21H26O3
Molecular Weight: 326.436
Synonyms: 9-cis Acitretin;
Density: 1.052 g/cm3
Boiling Point: 521.31 °C at 760 mmHg
Flash Point: 180.275 °C
PSA: 46.53000
LogP: 5.16700
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Specification

The CAS registry number of 2,4,6,8-Nonatetraenoicacid,9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-,(2E,4E,6Z,8E)- is 419534-31-9. The IUPAC name is (2E,4E,6Z,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid. In addition, the molecular formula is C21H26O3 and the molecular weight is 326.4293. It belongs to the classes of Intermediates & Fine Chemicals; Pharmaceuticals; Retinoids. What's more, it can be used as a geometrical isomer of acitretin.

Physical properties about 2,4,6,8-Nonatetraenoicacid,9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-,(2E,4E,6Z,8E)- are: (1)ACD/LogP: 6.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.156; (4)ACD/LogD (pH 7.4): 3.356; (5)ACD/BCF (pH 5.5): 3052.086; (6)ACD/BCF (pH 7.4): 48.443; (7)ACD/KOC (pH 5.5): 6234.152; (8)ACD/KOC (pH 7.4): 98.95; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 101.782 cm3; (15)Molar Volume: 310.363 cm3; (16)Polarizability: 40.35 ×10-24cm3; (17)Surface Tension: 38.661 dyne/cm; (18)Density: 1.052 g/cm3; (19)Flash Point: 180.275 °C; (20)Enthalpy of Vaporization: 83.64 kJ/mol; (21)Boiling Point: 521.31 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(c(c(c1/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)C)C)OC
(2)InChI: InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8-,15-12+
(3)InChIKey: IHUNBGSDBOWDMA-CJJRUFRZBM