The Sincalide, with the CAS registry number 25126-32-3 and EINECS registry number 246-639-0, has the systematic name of L-α-aspartyl-O-sulfo-L-tyrosyl-L-methionylglycyl-L-tryptophyl-L-methionyl-L-α-aspartyl-L-phenylalaninamide. It belongs to the following product categories: Peptide; Cholecystokinin (CCK) receptor; Peptide Receptors. And the molecular formula of the chemical is C49H62N10O16S3. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of Sincalide are as followings: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 26; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 34; (12)Polar Surface Area: 485.78 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 286.962 cm3; (15)Molar Volume: 793.659 cm3; (16)Polarizability: 113.761×10-24cm3; (17)Surface Tension: 70.957 dyne/cm; (18)Density: 1.441 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)Oc1ccc(cc1)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc2ccccc2)CC(=O)O)CCSC)Cc4c3ccccc3nc4)CCSC
(2)InChI: InChI=1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
(3)InChIKey: IZTQOLKUZKXIRV-YRVFCXMDBI
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View