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CAS No.: | 107265-48-5 |
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Name: | 4-((1,4,8,11-tetraazacyclotetradec-1-yl)methyl)benzoic acid |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C18H30N4O2 |
Molecular Weight: | 334.462 |
Synonyms: | 1,4,8,11-Tetraazacyclotetradecane,benzoic acid deriv.;CPTA (ligand);4-(1,4,8,11-Tetraazacyclotetradecan-1-ylmethyl)benzoic acid;4-(1,4,8,11-Tetraazacyclotetradec-1-yl)methylbenzoic acid; |
Density: | 1.05 g/cm3 |
Boiling Point: | 521.5 °C at 760 mmHg |
Flash Point: | 269.2 °C |
PSA: | 76.63000 |
LogP: | 1.67370 |
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The Benzoic acid,4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)-, with the CAS registry number 107265-48-5, is also known as 4-(1,4,8,11-Tetraazacyclotetradec-1-yl)methylbenzoic acid. This chemical's molecular formula is C18H30N4O2 and molecular weight is 334.24. What's more, its systematic name is 4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzoic acid. It is a chelating agent that can be conjugated to monoclonal antibodies.
Physical properties of Benzoic acid,4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)- are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.64; (4)ACD/LogD (pH 7.4): -2.61; (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: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.26 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 95.82 cm3; (15)Molar Volume: 318.3 cm3; (16)Polarizability: 37.98×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 269.2 °C; (20)Enthalpy of Vaporization: 83.67 kJ/mol; (21)Boiling Point: 521.5 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)CN2CCNCCCNCCNCCC2
(2)Std. InChI: InChI=1S/C18H30N4O2/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-15H2,(H,23,24)
(3)Std. InChIKey: GMOGICAFJFPMNS-UHFFFAOYSA-N