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1H-Indole-3-butanoicacid, 5-methoxy-

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Name

1H-Indole-3-butanoicacid, 5-methoxy-

EINECS
CAS No. 83696-90-6 Density 1.251 g/cm3
Solubility Melting Point
Formula C13H15NO3 Boiling Point 458.9 °C at 760 mmHg
Molecular Weight 233.26 Flash Point 231.3 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 83696-90-6 (1H-Indole-3-butanoicacid, 5-methoxy-) Hazard Symbols
Synonyms

5-Methoxyindole-3-butyricacid;4-(5-Methoxy-1H-indol-3-yl)butanoic acid;

 

1H-Indole-3-butanoicacid, 5-methoxy- Specification

The 1H-Indole-3-butanoicacid, 5-methoxy-, with the CAS registry number 83696-90-6, is also known as 5-Methoxyindole-3-butyric acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C13H15NO3 and molecular weight is 233.26. What's more, its IUPAC name is 4-(5-methoxy-1H-indol-3-yl)butanoic acid.

Physical properties of 1H-Indole-3-butanoicacid, 5-methoxy- are: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 5.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 68.76; (8)ACD/KOC (pH 7.4): 1.11; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 65.58 cm3; (15)Molar Volume: 186.3 cm3; (16)Polarizability: 26×10-24cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.251 g/cm3; (19)Flash Point: 231.3 °C; (20)nthalpy of Vaporization: 75.79 kJ/mol; (21)Boiling Point: 458.9 °C at 760 mmHg; (22)Vapour Pressure: 3.24E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCc2c1cc(OC)ccc1nc2
(2)Std. InChI: InChI=1S/C13H15NO3/c1-17-10-5-6-12-11(7-10)9(8-14-12)3-2-4-13(15)16/h5-8,14H,2-4H2,1H3,(H,15,16)
(3)Std. InChIKey: CIYTWRCWBDXUQU-UHFFFAOYSA-N

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