Benzoic acid,3-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]- (155369-11-2)

The systematic name of Fmoc-3-Aminomethylbenzoic acid is 3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)benzoic acid. With the CAS registry number 155369-11-2, it is also named as Benzoic acid,3-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]-. The product's categories are Amino Acids; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. In addition, its molecular formula is C₂₃H₁₉NO₄ and its molecular weight is 373.40. This chemical should be stored at 2-8 °C. Besides, when you are using this chemical, please do not breathe dust. And you should  contact with skin and eyes.

The other characteristics of Fmoc-3-Aminomethylbenzoic acid can be summarized as: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 163.26; (6)ACD/BCF (pH 7.4): 4.79; (7)ACD/KOC (pH 5.5): 546.43; (8)ACD/KOC (pH 7.4): 16.03; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 104.54 cm³; (15)Molar Volume: 287.9 cm³; (16)Polarizability: 41.44×10^-24cm³; (17)Surface Tension: 58.8 dyne/cm; (18)Density: 1.296 g/cm³; (19)Flash Point: 335.8 °C; (20)Enthalpy of Vaporization: 98.17 kJ/mol; (21)Boiling Point: 631.6 °C at 760 mmHg; (22)Vapour Pressure: 8.07E-17 mmHg at 25 °C.

Production of Fmoc-3-Aminomethylbenzoic acid: this chemical can be produced by 3-Aminomethyl-benzoic acid and 9-Fluorenylmethyl-succinimidyl-carbonate.



This reaction needs Et₃N, H₂O and Acetonitrile at ambient temperature for 3 hours. The yield is 68 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)c1cc(ccc1)CNC(=O)OCC4c2ccccc2c3c4cccc3
(2)InChI:InChI=1/C23H19NO4/c25-22(26)16-7-5-6-15(12-16)13-24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
(3)InChIKey:VODSFAVGEJUBHO-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C23H19NO4/c25-22(26)16-7-5-6-15(12-16)13-24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
(5)Std. InChIKey:VODSFAVGEJUBHO-UHFFFAOYSA-N