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Name |
1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)- |
EINECS | N/A |
CAS No. | 169032-99-9 | Density | 1.2g/cm3 |
PSA | 55.84000 | LogP | 1.71410 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H18ClNO4 | Boiling Point | 332.4 °C at 760 mmHg |
Molecular Weight | 263.7179 | Flash Point | 154.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-cis)-; |
Article Data | 10 |
The 1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-, with CAS registry number 169032-99-9, has the systematic name of 1-tert-butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate. And the chemical formula of this chemical is C11H18ClNO4.
Physical properties of 1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.49; (6)ACD/BCF (pH 7.4): 3.49; (7)ACD/KOC (pH 5.5): 85.18; (8)ACD/KOC (pH 7.4): 85.18; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 63.32 cm3; (15)Molar Volume: 218 cm3; (16)Polarizability: 25.1×10-24cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 154.9 °C; (20)Enthalpy of Vaporization: 57.52 kJ/mol; (21)Boiling Point: 332.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000146 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@H](C(=O)OC)C[C@H](Cl)C1
(2)InChI: InChI=1/C11H18ClNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
(3)InChIKey: XNKQYQOTERJNHJ-YUMQZZPRBK
(4)Std. InChI: InChI=1S/C11H18ClNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
(5)Std. InChIKey: XNKQYQOTERJNHJ-YUMQZZPRSA-N