CAS No.114636-37-2,(S)-1-BOC-3-ACETAMIDOPYRROLIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	114636-37-2
Name:	(S)-1-BOC-3-ACETAMIDOPYRROLIDINE
Article Data:	3

Formula:	C₁₁H₂₀N₂O₃
Molecular Weight:	228.291
Synonyms:	1-Pyrrolidinecarboxylicacid, 3-(acetylamino)-, 1,1-dimethylethyl ester, (S)-;tert-Butyl(3S)-3-(acetylamino)-1-pyrrolidinecarboxylate;
Density:	1.1 g/cm³
Melting Point:	86-90 °C
Boiling Point:	381.3 °Cat 760 mmHg
Flash Point:	184.4 °C
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26
PSA:	58.64000
LogP:	1.46070

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Specification

The 1-Pyrrolidinecarboxylicacid, 3-(acetylamino)-, 1,1-dimethylethyl ester, (3S)-, with its CAS registry number 114636-37-2, has the systematic name of tert-butyl (3S)-3-(acetylamino)pyrrolidine-1-carboxylate. Besides, this chemical has the molecular foumula of C₁₁H₂₀N₂O₃ and the molecular weight of 228.288.

The characteristics of 1-Pyrrolidinecarboxylicacid, 3-(acetylamino)-, 1,1-dimethylethyl ester, (3S)- are as follows: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 20.78; (5)ACD/KOC (pH 7.4): 20.78; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 58.64 Å²; (10)Index of Refraction: 1.494; (11)Molar Refractivity: 60.42 cm³; (12)Molar Volume: 207.4 cm³; (13)Polarizability: 23.95×10^-24cm³; (14)Surface Tension: 39.6 dyne/cm; (15)Density: 1.1 g/cm³; (16)Flash Point: 184.4 °C; (17)Enthalpy of Vaporization: 62.96 kJ/mol; (18)Boiling Point: 381.3 °C at 760 mmHg; (19)Vapour Pressure: 5.11E-06 mmHg at 25°C.

When you are dealing with this chemical, you should be cautious. For being irritating to eyes, respiratory system and skin, it could cause damage to health. And if swallowed, it will be very dangerous. Therefore, if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:CC(C)(C)OC(=O)N1CC[C@@H](C1)NC(C)=O
(2)InChI:InChI=1/C11H20N2O3/c1-8(14)12-9-5-6-13(7-9)10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
(3)InChIKey:SLFZPSKIMUPQSR-VIFPVBQEBB
(4)Std. InChI:InChI=1S/C11H20N2O3/c1-8(14)12-9-5-6-13(7-9)10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
(5)Std. InChIKey:SLFZPSKIMUPQSR-VIFPVBQESA-N