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Name |
N-[(1R,2R)-2-(1,1-Dimethylethoxy)-1-(hydroxymethyl)propyl]carbamic acid 9H-fluoren-9-ylmethyl ester |
EINECS | N/A |
CAS No. | 189337-28-8 | Density | 1.145 g/cm3 |
PSA | 67.79000 | LogP | 4.48050 |
Solubility | N/A | Melting Point |
N/A |
Formula | C23H29NO4 | Boiling Point | 576.497 °C at 760 mmHg |
Molecular Weight | 383.48 | Flash Point | 302.454 °C |
Transport Information | N/A | Appearance | White to off-white powder |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Carbamicacid, [2-(1,1-dimethylethoxy)-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethylester, [R-(R*,R*)]-;Fmoc-Threoninol(tBu);N-Fmoc-L-THR(TBU)-ol;N-(9-Fluorenylmethoxycarbonyl)-o-t-butyl-L-threoninol; |
Article Data | 7 |
The systematic name of Carbamic acid, N-[(1R,2R)-2-(1,1-dimethylethoxy)-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester is 9H-fluoren-9-ylmethyl [(1R,2R)-2-tert-butoxy-1-(hydroxymethyl)propyl]carbamate. With the CAS registry number 189337-28-8, it is also named as N-(9-Fluorenylmethoxycarbonyl)-o-t-butyl-L-threoninol. The product's categories are Amino Acids; Threonine [Thr, T]; Amino Alcohols; Fmoc-Amino Acid Series. Besides, it should be stored at 0°C. In addition, its molecular formula is C23H29NO4 and molecular weight is 383.48.
The other characteristics of Carbamic acid, N-[(1R,2R)-2-(1,1-dimethylethoxy)-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester can be summarized as: (1)ACD/LogP: 5.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3627; (6)ACD/BCF (pH 7.4): 3626; (7)ACD/KOC (pH 5.5): 12290; (8)ACD/KOC (pH 7.4): 12286; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 67.79 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 108.718 cm3; (15)Molar Volume: 334.926 cm3; (16)Polarizability: 43.099×10-24cm3; (17)Surface Tension: 45.134 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 302.454 °C; (20)Enthalpy of Vaporization: 90.806 kJ/mol; (21)Boiling Point: 576.497 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC3c1ccccc1c2c3cccc2)N[C@@H]([C@H](OC(C)(C)C)C)CO
(2)InChI: InChI=1/C23H29NO4/c1-15(28-23(2,3)4)21(13-25)24-22(26)27-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21,25H,13-14H2,1-4H3,(H,24,26)/t15-,21-/m1/s1
(3)InChIKey: LBVPBNDGSCZOTB-QVKFZJNVBU
(4)Std. InChI: InChI=1S/C23H29NO4/c1-15(28-23(2,3)4)21(13-25)24-22(26)27-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21,25H,13-14H2,1-4H3,(H,24,26)/t15-,21-/m1/s1
(5)Std. InChIKey: LBVPBNDGSCZOTB-QVKFZJNVSA-N