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| CAS No.: | 69610-41-9 |
|---|---|
| Name: | N-BOC-L-Prolinal |
| Article Data: | 178 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C10H17NO3 |
| Molecular Weight: | 199.25 |
| 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; |
| EINECS: | 627-548-9 |
| Density: | 1.148 g/cm3 |
| Boiling Point: | 276.3 ºC at 760 mmHg |
| Flash Point: | 120.9 ºC |
| Solubility: | Slightly soluble water. Soluble in chloroform. |
| Appearance: | clear light yellow viscous liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.61000 |
| LogP: | 1.52270 |
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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