CAS No.37921-38-3,Cimifugin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37921-38-3
Name:	Cimifugin
Article Data:	3

Formula:	C₁₆H₁₈O₆
Molecular Weight:	306.315
Synonyms:	5H-Furo[3,2-g][1]benzopyran-5-one,2,3-dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-;2,3-Dihydro-7-hydroxymethyl-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo-[3,2-g]-[1]-benzopyran-5-one;Cimifugin;Cimitin;(S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one;
Density:	1.361 g/cm³
Melting Point:	107～109℃
Boiling Point:	546.4 °C at 760 mmHg
Flash Point:	204.9 °C
PSA:	89.13000
LogP:	1.36830

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Specification

The IUPAC name of Cimifugin is (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one. With the CAS registry number 37921-38-3, it is also named as (S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one. The product's categories are Standards; Chemical Comparison Products. In addition, its molecular formula is C₁₆H₁₈O₆ and molecular weight is 306.31.

The other characteristics of Cimifugin can be summarized as: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 63.22 Å²; (7)Index of Refraction: 1.599; (8)Molar Refractivity: 76.93 cm³; (9)Molar Volume: 225 cm³; (10)Polarizability: 30.49×10^-24cm³; (11)Surface Tension: 56.3 dyne/cm; (12)Density: 1.361 g/cm³; (13)Flash Point: 204.9 °C; (14)Enthalpy of Vaporization: 86.87 kJ/mol; (15)Boiling Point: 546.4 °C at 760 mmHg; (16)Vapour Pressure: 8.98E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C/1c3c(O\C(=C\1)CO)cc2O[C@@H](Cc2c3OC)C(O)(C)C
(2)InChI: InChI=1/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
(3)InChIKey: ATDBDSBKYKMRGZ-ZDUSSCGKBF
(4)Std. InChI: InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
(5)Std. InChIKey: ATDBDSBKYKMRGZ-ZDUSSCGKSA-N