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| CAS No.: | 25126-32-3 |
|---|---|
| Name: | Sincalide |
| Molecular Structure: | |
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| Formula: | C49H62N10O16S3 |
| Molecular Weight: | 1143.29 |
| Synonyms: | Caerulein,1-de(5-oxo-L-proline)-2-de-L-glutamine-5-L-methionine- (8CI);Cholecystokinin-8(pig);Asp-Tyr(SO3H)-Met-Gly-Trp-Met-Asp-Phe-NH2;Cholecystokinin C-terminaloctapeptide;Cholecystokinin octapeptide (26-33 sulfated);Cholecystokinin-(26-33)-amide;Cholecystokinin-8 (Squalus acanthias);Cholecystokinin-8 (chicken);Cholecystokinin-pancreozymin (swine intestineC-terminal octapeptide);Cholecystokinin-pancreozymin C-terminal octapeptide;Human CCK-8;L-Phenylalaninamide, L-a-aspartyl-O-sulfo-L-tyrosyl-L-methionylglycyl-L-tryptophyl-L-methionyl-L-a-aspartyl-;SQ 19844; |
| EINECS: | 246-639-0 |
| Density: | 1.441 g/cm3 |
| Solubility: | 0.05 M ammonium hydroxide: 1 mg/mL, clear, colorless |
| Safety: | 22-24/25 |
| PSA: | 485.78000 |
| LogP: | 3.88830 |
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Specification
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