Name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SKU: 79156-75-5

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Basic Information

Molecular Structure:
CAS No.:	79156-75-5
Name:	1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Article Data:	7

Formula:	C₂₆H₂₈Cl₂N₄O₄
Molecular Weight:	531.439
Synonyms:	Piperazine,1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-(9CI);NSC 317629;
EINECS:	265-667-4
Density:	1.38 g/cm³
Melting Point:	146℃
Boiling Point:	753.4 °C at 760 mmHg
Flash Point:	409.4 °C
Hazard Symbols:	R25:;
Risk Codes:	T:Toxic; "> T:Toxic;
PSA:	69.06000
LogP:	4.20870

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Specification

The NSC317629 is an organic compound with the formula C₂₆H₂₈Cl₂N₄O₄. The IUPAC name of this chemical is 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone. Withe the CAS registry number 79156-75-5, it is also named as Piperazine, (+/-)-1-acetyl-4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, rel-. The other registry number is 102839-09-8.

The other characteristics of NSC317629 can be summarized as: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 7.66; (6)ACD/BCF (pH 7.4): 222.38; (7)ACD/KOC (pH 5.5): 53.09; (8)ACD/KOC (pH 7.4): 1541.68; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 69.06 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 139.11 cm³; (15)Molar Volume: 384.9 cm³; (16)Surface Tension: 52.1 dyne/cm; (17)Enthalpy of Vaporization: 109.78 kJ/mol; (18)Vapour Pressure: 1.39E-22 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Exact Mass: 530.148761; (21)MonoIsotopic Mass: 530.148761; (22)Topological Polar Surface Area: 69.1; (23)Heavy Atom Count: 36; (24)Complexity: 735.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(N5CCN(c4ccc(OC[C@@H]1O[C@](OC1)(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)CC5)C
2. InChI:InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
3. InChIKey:XMAYWYJOQHXEEK-OZXSUGGEBE