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| CAS No.: | 90505-36-5 |
|---|---|
| Name: | (S)-P1-(3-MERCAPTO-1-PYRROLIDINYL)ETHYLIDENE]-(4-NITROPHENYL)METHYL ESTER, CARBAMIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C14H17N3O4S |
| Molecular Weight: | 323.371 |
| Synonyms: | Carbamic acid,[1-(3-mercapto-1-pyrrolidinyl)ethylidene]-, (4-nitrophenyl)methyl ester, (S)-(9CI);Carbamic acid,N-[1-[(3S)-3-mercapto-1-pyrrolidinyl]ethylidene]-, (4-nitrophenyl)methyl ester; |
| EINECS: | 618-568-9 |
| Density: | 1.38 g/cm3 |
| Boiling Point: | 549.007 °C at 760 mmHg |
| Flash Point: | 285.83 °C |
| PSA: | 126.52000 |
| LogP: | 3.11500 |
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Specification
The Carbamic acid,N-[1-[(3S)-3-mercapto-1-pyrrolidinyl]ethylidene]-, (4-nitrophenyl)methyl ester, with CAS registry number 90505-36-5, has the systematic name of (NZ)-N-[3-(4-nitrophenyl)-1-[(3S)-3-sulfanylpyrrolidin-1-yl]propylidene]carbamate. And the chemical formula of this chemical is C14H17N3O4S.
Physical properties of Carbamic acid,N-[1-[(3S)-3-mercapto-1-pyrrolidinyl]ethylidene]-, (4-nitrophenyl)methyl ester: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.059; (6)ACD/KOC (pH 7.4): 1.056; (7)#H bond acceptors: 7; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 140.35 Å2; (11)Enthalpy of Vaporization: 87.21 kJ/mol; (12)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1CC/C(=N/C(=O)[O-])/N2CC[C@@H](C2)S)[N+](=O)[O-]
(2)InChI: InChI=1/C14H17N3O4S/c18-14(19)15-13(16-8-7-12(22)9-16)6-3-10-1-4-11(5-2-10)17(20)21/h1-2,4-5,12,22H,3,6-9H2,(H,18,19)/p-1/b15-13-/t12-/m0/s1
(3)InChIKey: FXBWZCNLNFGWLR-FFIVFHLHBB
(4)Std. InChI: InChI=1S/C14H17N3O4S/c18-14(19)15-13(16-8-7-12(22)9-16)6-3-10-1-4-11(5-2-10)17(20)21/h1-2,4-5,12,22H,3,6-9H2,(H,18,19)/p-1/b15-13-/t12-/m0/s1
(5)Std. InChIKey: FXBWZCNLNFGWLR-AHAXBBEGSA-M