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CAS No.: | 1257856-86-2 |
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Name: | (S)-4-Boc-3-cyanomorpholine |
Molecular Structure: | |
Formula: | C10H16N2O3 |
Molecular Weight: | 212.25 |
Synonyms: | tert-Butyl-(3S)-3-cyanmorpholin-4-carboxylat;4-Morpholinecarboxylic acid, 3-cyano-, 1,1-dimethylethyl ester, (3S)-;tert-Butyl (3S)-3-cyanomorpholine-4-carboxylate; |
Density: | 1.13 g/cm3 |
Boiling Point: | 340.3 °C at 760 mmHg |
Flash Point: | 159.6 °C |
PSA: | 62.56000 |
LogP: | 1.08378 |
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The (S)-N-Boc-3-cyanomorpholine with CAS registry number of 1257856-86-2 is also known as 4-Morpholinecarboxylic acid, 3-cyano-, 1,1-dimethylethyl ester, (3S)-. The systematic name is tert-butyl (3S)-3-cyanomorpholine-4-carboxylate. In addition, the formula is C10H16N2O3 and the molecular weight is 212.25.
Physical properties about (S)-N-Boc-3-cyanomorpholine are: (1)ACD/LogP: 0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): 0.06; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Index of Refraction: 1.488; (9)Molar Refractivity: 53.7 cm3; (10)Molar Volume: 186.3 cm3; (11)Surface Tension: 42.8 dyne/cm; (12)Density: 1.13 g/cm3; (13)Flash Point: 159.6 °C; (14)Enthalpy of Vaporization: 58.39 kJ/mol; (15)Boiling Point: 340.3 °C at 760 mmHg; (16)Vapour Pressure: 8.65E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES:CC(C)(C)OC(=O)N1CCOCC1C#N
2. InChI:InChI=1/C10H16N2O3/c1-10(2,3)15-9(13)12-4-5-14-7-8(12)6-11/h8H,4-5,7H2,1-3H3/t8-/m0/s1
3. InChIKey:QSBSEJKNKHZYKD-QMMMGPOBBI
4. Std. InChI:InChI=1S/C10H16N2O3/c1-10(2,3)15-9(13)12-4-5-14-7-8(12)6-11/h8H,4-5,7H2,1-3H3/t8-/m0/s1
5. Std. InChIKey:QSBSEJKNKHZYKD-QMMMGPOBSA-N