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| CAS No.: | 1464-11-5 |
|---|---|
| Name: | 4-BENZYLOXY-3-INDOLEACETONITRILE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C17H14N2O |
| Molecular Weight: | 262.311 |
| Synonyms: | 4-BENZYLOXY-3-INDOLEACETONITRILE;4-BENZYLOXY-3-INDOLYL ACETONITRILE;4-BENZYLOXYINDOLE-3-ACETONITRILE;4-(PhenylMethoxy)-1H-indole-3-acetonitrile;2-(4-(Benzyloxy)-1H-indol-3-yl)acetonitrile |
| Density: | 1.233 g/cm3 |
| Melting Point: | 97-100 °C |
| Boiling Point: | 502.331 °C at 760 mmHg |
| Flash Point: | 257.601 °C |
| Appearance: | Light brown solid |
| PSA: | 48.81000 |
| LogP: | 3.81298 |
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Specification
The systematic name of 4-Benzyloxyindole-3-acetonitrile is [4-(benzyloxy)-1H-indol-3-yl]acetonitrile. With the CAS registry number 1464-11-5, it is also named as 1H-indole-3-acetonitrile, 4-(phenylmethoxy)-. Besides, it is a tryptamine derivative. It is used as an intermediate in the synthesis of the neurotransmitter agonist 4-Hydroxytryptamine Creatinine. In addition, its molecular formula is C17H14N2O and molecular weight is 262.31.
The other characteristics of 4-Benzyloxyindole-3-acetonitrile can be summarized as: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 102; (6)ACD/BCF (pH 7.4): 102; (7)ACD/KOC (pH 5.5): 952; (8)ACD/KOC (pH 7.4): 952; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.81 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 79.157 cm3; (15)Molar Volume: 212.776 cm3; (16)Polarizability: 31.38×10-24cm3; (17)Surface Tension: 56.912 dyne/cm; (18)Density: 1.233 g/cm3; (19)Flash Point: 257.601 °C; (20)Enthalpy of Vaporization: 77.134 kJ/mol; (21)Boiling Point: 502.331 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: N#CCc3c2c(cccc2OCc1ccccc1)nc3
(2)InChI: InChI=1/C17H14N2O/c18-10-9-14-11-19-15-7-4-8-16(17(14)15)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9,12H2
(3)InChIKey: OCROQGOQZBRSBQ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C17H14N2O/c18-10-9-14-11-19-15-7-4-8-16(17(14)15)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9,12H2
(5)Std. InChIKey: OCROQGOQZBRSBQ-UHFFFAOYSA-N