CAS No.169032-99-9,(2S,4S)-1-tert-butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	169032-99-9
Name:	(2S,4S)-1-tert-butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate
Article Data:	10

Formula:	C₁₁H₁₈ClNO₄
Molecular Weight:	263.7179
Synonyms:	1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-cis)-;
Density:	1.2g/cm³
Boiling Point:	332.4 °C at 760 mmHg
Flash Point:	154.9 °C
PSA:	55.84000
LogP:	1.71410

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Specification

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