CAS No.35842-45-6,N-TIGLOYLGLYCINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	35842-45-6
Name:	N-TIGLOYLGLYCINE
Article Data:	2

Formula:	C₇H₁₁NO₃
Molecular Weight:	157.169
Synonyms:	Glycine,N-(2-methyl-1-oxo-2-butenyl)-, (E)-;Glycine,N-[(2E)-2-methyl-1-oxo-2-butenyl]- (9CI);N-Tigloylglycine;N-Tiglylglycine;Tiglylglycine;
Density:	1.138 g/cm³
Melting Point:	86 °C
Boiling Point:	394.9 °C at 760 mmHg
Flash Point:	192.6 °C
PSA:	66.40000
LogP:	0.54430

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Specification

The Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-, with the CAS registry number 35842-45-6, is also known as N-[(2E)-2-Methylbut-2-enoyl]glycine. It belongs to the product categories of Amino Acids & Derivatives; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₇H₁₁NO₃ and molecular weight is 157.17. What's more, its IUPAC name is 2-[[(E)-2-Methylbut-2-enoyl]amino]acetic acid. In addition, this chemical is a metabolite of Isoleucine.

Physical properties about Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]- are: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.09; (4)ACD/LogD (pH 7.4): -3.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 39.56 cm3; (15)Molar Volume: 138 cm³; (16)Polarizability: 15.68×10^-24 cm³; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.138 g/cm³; (19)Flash Point: 192.6 °C; (20)Enthalpy of Vaporization: 70.79 kJ/mol; (21)Boiling Point: 394.9 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(/C(=C/C)C)NCC(=O)O
(2) InChI: InChI=1/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
(3) InChIKey: WRUSVQOKJIDBLP-HWKANZROBR