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N-BOC-L-Prolinal

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Name

N-BOC-L-Prolinal

EINECS 627-548-9
CAS No. 69610-41-9 Density 1.148 g/cm3
PSA 46.61000 LogP 1.52270
Solubility Slightly soluble water. Soluble in chloroform. Melting Point N/A
Formula C10H17NO3 Boiling Point 276.3 ºC at 760 mmHg
Molecular Weight 199.25 Flash Point 120.9 ºC
Transport Information N/A Appearance clear light yellow viscous liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 69610-41-9 (1-Pyrrolidinecarboxylicacid, 2-formyl-, 1,1-dimethylethyl ester, (2S)-) Hazard Symbols IrritantXi
Synonyms

1-Pyrrolidinecarboxylicacid, 2-formyl-, 1,1-dimethylethyl ester, (S)-;(S)-1-Boc-2-formylpyrrolidine;(S)-1-tert-Butoxycarbonylpyrrolidine-2-carboxaldehyde;(S)-2-Formylpyrrolidine-1-carboxylic acid tert-butyl ester;1,1-Dimethylethyl(2S)-2-formyl-1-pyrrolidinecarboxylate;Boc-L-prolinal;Boc-prolinal;N-(tert-Butoxycarbonyl)-L-prolinal;N-(tert-Butoxycarbonyl)prolinal;N-(tert-Butyloxycarbonyl)-(S)-prolinal;N-Boc-L-prolinal;N-tert-Butoxycarbonyl-(S)-prolinal;tert-Butoxycarbonyl-L-prolinal;tert-Butyl(2S)-2-formyl-1-pyrrolidinecarboxylate;tert-Butyl(2S)-2-formylpyrrolidine-1-carboxylate;

Article Data 178

N-BOC-L-Prolinal Specification

The N-BOC-L-Prolinal, with its CAS registry number 69610-41-9, has the IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate. Being a kind of clear light yellow viscous liquid, it should be kept sealed in the dry and cool place, away from the heat and oxidizing material.

The characteristics of N-BOC-L-Prolinal are as follows:(1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.97; (6)ACD/BCF (pH 7.4): 1.97; (7)ACD/KOC (pH 5.5): 56.5; (8)ACD/KOC (pH 7.4): 56.5; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 53.43 cm3; (15)Molar Volume: 173.5 cm3; (16)Polarizability: 21.18×10-24 cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.148 g/cm3; (19)Flash Point: 120.9 °C; (20)Enthalpy of Vaporization: 51.48 kJ/mol; (21)Boiling Point: 276.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00483 mmHg at 25°C; (23)Exact Mass: 199.120843; (24)MonoIsotopic Mass: 199.120843; (25)Topological Polar Surface Area: 46.6; (26)Heavy Atom Count: 14; (27)Complexity: 232.

When you are dealing with this chemical, you should be careful. This chemical is irritating to eyes, respiratory system and skin and may then cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCCC1C=O
(2)Isomeric SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C=O
(3)InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1
(4)InChIKey: YDBPZCVWPFMBDH-QMMMGPOBSA-N

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