CAS No.52663-87-3,N-(2-carboxyethyl)-N-octyl-beta-alanine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52663-87-3
Name:	N-(2-carboxyethyl)-N-octyl-beta-alanine

Formula:	C₁₄H₂₇NO₄
Molecular Weight:	273.373
Synonyms:	AmpholakYJH 40;Bis(2-Carboxyethyl)octylamine;3,3'-(Octylimino)dipropanoic acid (non-preferred name);
EINECS:	258-081-5
Density:	1.067 g/cm³
Boiling Point:	433.4 °C at 760 mmHg
Flash Point:	215.9 °C
Solubility:	745mg/L at 25℃
PSA:	77.84000
LogP:	2.59830

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Specification

The b-Alanine,N-(2-carboxyethyl)-N-octyl-, with the CAS registry number 52663-87-3, is also known as Bis(2-Carboxyethyl)octylamine and 3,3'-(Octylimino)dipropanoic acid (non-preferred name). Its EINECS registry number is 258-081-5. This chemical's molecular formula is C₁₄H₂₇NO₄and molecular weight is 273.36848. What's more, its IUPAC name is 3-[2-Carboxyethyl(octyl)amino]propanoic acid.

Physical properties about the b-Alanine,N-(2-carboxyethyl)-N-octyl- are: (1) ACD/LogP: 3.39; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.04; (4) ACD/LogD (pH 7.4): -0.11; (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: 5; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 13; (12) Polar Surface Area: 55.84 Å²; (13) Index of Refraction: 1.487; (14) Molar Refractivity: 73.75 cm³; (15) Molar Volume: 256.1 cm³; (16) Polarizability: 29.24×10^-24cm³; (17) Surface Tension: 43.6 dyne/cm; (18) Density: 1.067 g/cm³; (19) Flash Point: 215.9 °C; (20) Enthalpy of Vaporization: 75.59 kJ/mol; (21) Boiling Point: 433.4 °C at 760 mmHg; (22) Vapour Pressure: 1.01E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCN(CCCCCCCC)CCC(=O)O
(2) InChI: InChI=1/C14H27NO4/c1-2-3-4-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19/h2-12H2,1H3,(H,16,17)(H,18,19)
(3) InChIKey: YZMCEFRJPWTZMX-UHFFFAOYAD