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CAS No.: | 152628-01-8 |
---|---|
Name: | Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoate |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C13H16N2O5 |
Molecular Weight: | 280.28 |
Synonyms: | 3-Methyl-5-nitro-4-[(1-oxobutyl)amino]-benzoic acid methyl ester; |
EINECS: | 604-865-0 |
Density: | 1.265 g/cm3 |
Boiling Point: | 468.052 °C at 760 mmHg |
Flash Point: | 236.87 °C |
Appearance: | An off-white to Cream-colored powder |
PSA: | 101.22000 |
LogP: | 3.02460 |
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The systematic name of this chemical is methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate. With the CAS registry number 152628-01-8, it is also named as 3-Methyl-5-nitro-4-[(1-oxobutyl)amino]-benzoic acid methyl ester. The product's categories are Intermediate of Telmisartan; Pharmaceutical Intermediates. The formula is C13H16N2O5 and molecular weight is 280.28.
The other characteristics of Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoatecan be summarized as: (1)ACD/LogP: 2.19; (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): 139; (6)ACD/BCF (pH 7.4): 139; (7)ACD/KOC (pH 5.5): 1191; (8)ACD/KOC (pH 7.4): 1191; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 101.22 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 72.934 cm3; (15)Molar Volume: 221.539 cm3; (16)Polarizability: 28.913×10-24 cm3; (17)Surface Tension: 49.815 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 236.87 °C; (20)Enthalpy of Vaporization: 73.015 kJ/mol; (21)Boiling Point: 468.052 °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:O=C(Nc1c(cc(cc1C)C(=O)OC)[N+]([O-])=O)CCC
2. InChI:InChI=1/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)
3. InChIKey:IGCBUUTXGYCQAI-UHFFFAOYAM
4. Std. InChI:InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)
5. Std. InChIKey:IGCBUUTXGYCQAI-UHFFFAOYSA-N