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Name |
Ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)- |
EINECS | N/A |
CAS No. | 50892-83-6 | Density | 1.307 g/cm3 |
PSA | 45.75000 | LogP | 2.91870 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H10N2O | Boiling Point | 438.2 °C at 760 mmHg |
Molecular Weight | 210.2313 | Flash Point | 219.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-(9H-β-Carbolin-1-yl)ethanone; |
Article Data | 17 |
The Ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-, with the CAS registry number 50892-83-6, is also known as 1-Acetyl-β-carboline. This chemical's molecular formula is C13H10N2O and molecular weight is 210.2313. What's more, its systematic name is called 1-(9H-β-Carbolin-1-yl)ethanone.
Physical properties about Ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 81.9; (6)ACD/BCF (pH 7.4): 100.91; (7)ACD/KOC (pH 5.5): 767.39; (8)ACD/KOC (pH 7.4): 945.52; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.734 ; (14)Molar Refractivity: 64.49 cm3; (15)Molar Volume: 160.7 cm3; (16)Surface Tension: 63.5 dyne/cm; (17)Density: 1.307 g/cm3; (19)Flash Point: 219.3 °C; (20)Enthalpy of Vaporization: 69.5 kJ/mol; (21)Boiling Point: 438.2 °C at 760 mmHg; (22)Vapour Pressure: 7.03E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c3nccc2c1c(cccc1)nc23)C
(2) InChI: InChI=1/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3
(3) InChIKey: NXZSUJKPVSDFNF-UHFFFAOYAD