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CAS No.: | 7675-53-8 |
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Name: | N-O-NITROPHENYLSULFENYL-L-PROLINE DI(CYCLOHEXYL)AMMONIUM SALT |
Molecular Structure: | |
Formula: | C23H35N3O4S |
Molecular Weight: | 449.61 |
Synonyms: | N-Cyclohexylcyclohexanamine; (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylic acid; |
EINECS: | 231-653-1 |
Boiling Point: | 623.1 °C at 760 mmHg |
Flash Point: | 330.6 °C |
PSA: | 123.69000 |
LogP: | 6.24430 |
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The 1-((2-Nitrophenyl)thio)-L-proline, compound with dicyclohexylamine(1:1), with the CAS registry number 7675-53-8, is also known as N-O-Nitrophenylsulfenyl-l-proline di(cyclohexyl)ammonium salt. It belongs to the product categories of Amino Acids; I - Z; Modified Amino Acids. Its EINECS registry number is 231-653-1. This chemical's molecular formula is C23H35N3O4S and molecular weight is 449.61. What's more, its systematic name is called N-Cyclohexylcyclohexanamine; (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylic acid.
Physical properties about 1-((2-Nitrophenyl)thio)-L-proline, compound with dicyclohexylamine(1:1) are: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.79; (5)#H bond acceptors: 7; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 123.69 Å2; (9)Flash Point: 330.6 °C; (10)Enthalpy of Vaporization: 97.02 kJ/mol; (11)Boiling Point: 623.1 °C at 760 mmHg; (12)Vapour Pressure: 2.18E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ccccc2SN1CCC[C@H]1C(O)=O.C1CCCCC1NC2CCCCC2
(2) InChI: InChI=1/C12H23N.C11H12N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;14-11(15)9-5-3-7-12(9)18-10-6-2-1-4-8(10)13(16)17/h11-13H,1-10H2;1-2,4,6,9H,3,5,7H2,(H,14,15)/t;9-/m.0/s1
(3) InChIKey: CRIOJTHVCCENRP-NPULLEENBR