CAS No.166518-60-1,Avasimibe Suppliers

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Basic Information

Molecular Structure:
CAS No.:	166518-60-1
Name:	Avasimibe
Article Data:	1

Formula:	C₂₉H₄₃NO₄S
Molecular Weight:	501.731
Synonyms:	Sulfamicacid, [[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenylester (9CI);Avasimibe;CI 1011;PD 148515;N-(2,6-Dipropan-2-ylphenoxy)sulfonyl-2-(2,4,6-tripropan-2-ylphenyl)acetamide;
EINECS:	1592732-453-0
Density:	1.072 g/cm³
Melting Point:	178-180° (Lee); mp 169.5-170.4° (Dozeman)
PSA:	80.85000
LogP:	8.75780

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Specification

The cas register number of Avasimibe is 166518-60-1. It also can be called as N-(2,6-Dipropan-2-ylphenoxy)sulfonyl-2-(2,4,6-tripropan-2-ylphenyl)acetamide and the IUPAC Name about this chemical is [2,6-di(propan-2-yl)phenyl]N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.

Physical properties about Avasimibe are: (1)ACD/LogP: 9.34; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.35; (4)ACD/LogD (pH 7.4): 7.34; (5)ACD/BCF (pH 5.5): 75841.29; (6)ACD/BCF (pH 7.4): 73697.64; (7)ACD/KOC (pH 5.5): 29497.18; (8)ACD/KOC (pH 7.4): 28663.44; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 72.06Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 144.35 cm³; (15)Molar Volume: 467.9 cm³; (16)Polarizability: 57.22x10^-24cm³; (17)Surface Tension: 38.7 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Oc1c(cccc1C(C)C)C(C)C)NC(=O)Cc2c(cc(cc2C(C)C)C(C)C)C(C)C
(2)InChI: InChI=1/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
(3)InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
(5)Std. InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N