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119895-95-3

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Basic Information
CAS No.: 119895-95-3
Name: DTPA-BMA
Molecular Structure:
Molecular Structure of 119895-95-3 (DTPA-BMA)
Formula: C16H29N5O8
Molecular Weight: 419.43
Synonyms: DTPA-BMA;
Density: 1.352 g/cm3
Boiling Point: 769.1 °C at 760 mmHg
Flash Point: 419 °C
PSA: 179.82000
LogP: -2.58000
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Specification

The DTPA-BMA, with the CAS registry number 119895-95-3, is also known as 5,8-Bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oic acid. This chemical's molecular formula is C16H29N5O8 and molecular weight is 419.43. Its systematic name is called N,N-bis(2-{(carboxymethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)glycine.

Physical properties of DTPA-BMA: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.9; (4)ACD/LogD (pH 7.4): -4.43; (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: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 16; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 99.28 cm3; (14)Molar Volume: 310.1 cm3; (15)Surface Tension: 63.9 dyne/cm; (16)Density: 1.352 g/cm3; (17)Flash Point: 419 °C; (18)Enthalpy of Vaporization: 121.79 kJ/mol; (19)Boiling Point: 769.1 °C at 760 mmHg; (20)Vapour Pressure: 6.54E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O
(2)InChI: InChI=1/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)
(3)InChIKey: RZESKRXOCXWCFX-UHFFFAOYAC