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62669-75-4

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Basic Information
CAS No.: 62669-75-4
Name: Coumarin 338
Molecular Structure:
Molecular Structure of 62669-75-4 (Coumarin 338)
Formula: C20H23NO4
Molecular Weight: 341.40
Synonyms: Coumarin338;tert-butyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate;1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, 1,1-dimethylethyl ester;
EINECS: 263-688-3
Density: 1.27 g/cm3
Melting Point: 171 °C
Boiling Point: 544 °C at 760 mmHg
Flash Point: 282.8 °C
Appearance: yellow to green-yellow crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 36/37/38-20/21/22
Safety: 37/39-26
PSA: 59.75000
LogP: 3.51210
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Specification

The Coumarin 338, with the CAS registry number 62669-75-4 and EINECS registry number 263-688-3, has the systematic name of tert-butyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate. It is a kind of yellow to green-yellow crystalline powder, and should be stored in the dry cool sealed containers. And the molecular formula of the chemical is C20H23NO4.

The characteristics of Coumarin 338 are as followings: (1)ACD/LogP: 4.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 4.19; (5)ACD/BCF (pH 5.5): 532.49; (6)ACD/BCF (pH 7.4): 903.98; (7)ACD/KOC (pH 5.5): 2670.97; (8)ACD/KOC (pH 7.4): 4534.34; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 92.71 cm3; (15)Molar Volume: 267.1 cm3; (16)Polarizability: 36.75×10-24cm3; (17)Surface Tension: 54.6 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 282.8 °C; (20)Enthalpy of Vaporization: 82.25 kJ/mol; (21)Boiling Point: 544 °C at 760 mmHg; (22)Vapour Pressure: 6.8E-12 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C\1=C\c2c(OC/1=O)c4c3c(c2)CCCN3CCC4
(2)InChI: InChI=1/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3
(3)InChIKey: XSHJSSYQUYNTBG-UHFFFAOYAZ