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1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylicacid, 2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-11-oxo-, ethyl ester (113869-06-0)

Identification
Name:1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylicacid, 2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-11-oxo-, ethyl ester
Synonyms:C 314T;COU314T;Coumarin 314T;Coumarin 504T;
CAS:113869-06-0
Molecular Formula: C22H27NO4
Molecular Weight: 369.46
InChI: InChI=1/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3
Molecular Structure: (C22H27NO4) C 314T;COU314T;Coumarin 314T;Coumarin 504T;
Properties
Melting Point: 125-127 ºC
Flash Point: 269.2°C
Boiling Point: 208 ºC
Density:1.23g/cm3
Refractive index:1.595
Specification:

The cas register number of Coumarin 314T is 113869-06-0. It also can be called as 1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-11-oxo-, ethyl ester and the Systematic name about this chemical is ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate.

Physical properties about Coumarin 314T are: (1)ACD/LogP:  5.57  ; (2)# of Rule of 5 Violations:  1  ; (3)ACD/LogD (pH 5.5):  5.26  ; (4)ACD/LogD (pH 7.4):  5.56  ; (5)ACD/BCF (pH 5.5):  4937.39; (6)ACD/BCF (pH 7.4):  9882.02; (7)ACD/KOC (pH 5.5):  12536.04; (8)ACD/KOC (pH 7.4):  25090.45; (9)#H bond acceptors:  5; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  3; (12)Polar Surface Area:  55.84Å2; (13)Index of Refraction:  1.595; (14)Molar Refractivity:  101.98 cm3; (15)Molar Volume:  299.9 cm3; (16)Surface Tension:  51.3 dyne/cm; (17)Density:  1.23 g/cm3; (18)Flash Point:  269.2 °C; (19)Enthalpy of Vaporization:  79.48 kJ/mol; (20)Boiling Point:  521.5 °C at 760 mmHg; (21)Vapour Pressure:  5.63E-11 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. Harmful by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) People must wear suitable protective clothing, gloves and eye/face protection.  If it in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCC)C\1=C\c2c(OC/1=O)c4c3c(c2)C(C)(C)CCN3CCC4(C)C
2.InChI: InChI=1/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3 
3.InChIKey: VQQDHBUBOPTRBY-UHFFFAOYAM
4.Std. InChI: InChI=1S/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3.

Flash Point: 269.2°C
Safety Data
Hazard Symbols Xn: Harmful
 

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