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CAS No.: | 138774-94-4 |
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Name: | Fmoc-3-(2-Naphthyl)-D-alanine |
Molecular Structure: | |
Formula: | C28H23NO4 |
Molecular Weight: | 437.495 |
Synonyms: | 2-Naphthalenepropanoicacid, a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(R)-;Fmoc-3-(2-Naphthyl)-D-alanine;N-(9-Fluorenylmethoxycarbonyl)-2-naphthyl-D-alanine; |
Density: | 1.296 g/cm3 |
Melting Point: | 191 °C |
Boiling Point: | 690.7 °C at 760 mmHg |
Flash Point: | 371.6 °C |
Solubility: | Slightly soluble in water. |
Appearance: | off-white to light beige crystalline powder |
Hazard Symbols: | Xi |
Safety: | 24/25-22 |
PSA: | 75.63000 |
LogP: | 6.06920 |
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The IUPAC name of Fmoc-3-(2-Naphthyl)-D-alanine is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoic acid. With the CAS registry number 138774-94-4, it is also named as N-(9-Fluorenylmethoxycarbonyl)-2-naphthyl-D-alanine. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Alanine [Ala, A]; Unusual Amino Acids; Fmoc-Amino Acid Series; A-amino. Besides, it is off-white to light beige crystalline powder, which should be stored in sealed place at 2-8 °C. In addition, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.
The other characteristics of Fmoc-3-(2-Naphthyl)-D-alanine can be summarized as: (1)ACD/LogP: 6.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.49; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 466.47; (6)ACD/BCF (pH 7.4): 17.35; (7)ACD/KOC (pH 5.5): 695.6; (8)ACD/KOC (pH 7.4): 25.87; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 126.24 cm3; (15)Molar Volume: 337.5 cm3; (16)Polarizability: 50.04×10-24cm3; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.296 g/cm3; (19)Flash Point: 371.6 °C; (20)Melting point: 155 °C; (21)Enthalpy of Vaporization: 106.31 kJ/mol; (22)Boiling Point: 690.7 °C at 760 mmHg; (23)Vapour Pressure: 4.95E-20 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@H](NC(=O)OCC3c1ccccc1c2c3cccc2)Cc5cc4ccccc4cc5
(2)InChI: InChI=1/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1
(3)InChIKey: JYUTZJVERLGMQZ-AREMUKBSBS
(4)Std. InChI: InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1
(5)Std. InChIKey: JYUTZJVERLGMQZ-AREMUKBSSA-N