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CAS No.: | 675126-27-9 |
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Name: | 2-Amino-4-Methoxy-5-(3-Morpholinopropoxy)benzonitrile |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C15H21N3O3 |
Molecular Weight: | 291.35 |
Synonyms: | 2-Amino-4-methoxy-5-(3-morpholinopropoxy)benzonitrile; |
EINECS: | 1806241-263-5 |
Density: | 1.214 g/cm3 |
Melting Point: | 88℃ |
Boiling Point: | 497.986 °C at 760 mmHg |
Flash Point: | 254.973 °C |
PSA: | 80.74000 |
LogP: | 1.76928 |
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The Benzonitrile, 2-amino-4-methoxy-5-[3-(4-morpholinyl)propoxy]-, with the CAS registry number 675126-27-9, is also known as 2-Amino-4-methoxy-5-(3-morpholinopropoxy)benzonitrile. This chemical's molecular formula is C15H21N3O3 and molecular weight is 291.3455. What's more, its systematic name is 2-Amino-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzonitrile.
Physical properties about Benzonitrile, 2-amino-4-methoxy-5-[3-(4-morpholinyl)propoxy]- are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 40; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7 ; (12)Polar Surface Area: 80.74 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 79.038 cm3; (15)Molar Volume: 240.084 cm3; (16)Polarizability: 31.333×10-24 cm3; (17)Surface Tension: 55.687 dyne/cm; (18)Density: 1.214 g/cm3; (19)Flash Point: 254.973 °C; (20)Enthalpy of Vaporization: 76.607 kJ/mol; (21)Boiling Point: 497.986 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2cc(OCCCN1CCOCC1)c(OC)cc2N
(2) InChI: InChI=1/C15H21N3O3/c1-19-14-10-13(17)12(11-16)9-15(14)21-6-2-3-18-4-7-20-8-5-18/h9-10H,2-8,17H2,1H3
(3) InChIKey: DSPAUOALMSIBJA-UHFFFAOYAK