Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoate supplier

Name
Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoate
EINECS 604-865-0
CAS No. 152628-01-8
Article Data7
CAS DataBase
Density 1.265 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₆N₂O₅
Boiling Point 468.052 °C at 760 mmHg
Molecular Weight 280.28
Flash Point 236.87 °C
Transport Information
Appearance An off-white to Cream-colored powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Methyl-5-nitro-4-[(1-oxobutyl)amino]-benzoic acid methyl ester;
PSA 101.22000
LogP 3.02460

Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoate Specification

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 C₁₃H₁₆N₂O₅and 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

Product Name

Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoate

Methyl 4-(butyrylamino)-3-methyl-5-nitrobenzoate Specification

Related Products

Hot Products