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| CAS No.: | 129179-83-5 |
|---|---|
| Name: | BIOTIN HPDP |
| Molecular Structure: | |
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| Formula: | C24H37N5O3S3 |
| Molecular Weight: | 539.78 |
| Synonyms: | 1H-Thieno[3,4-d]imidazole-4-pentanamide,hexahydro-2-oxo-N-[6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]-,[3aS-(3aa,4b,6aa)]-;EZ-Link Biotin-HPDP; |
| Density: | 1.287 g/cm3 |
| Melting Point: | 160-163°C |
| Boiling Point: | 875.951 °C at 760 mmHg |
| Flash Point: | 483.558 °C |
| PSA: | 188.12000 |
| LogP: | 5.17000 |
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- Total:15 Page 1 of 1 1
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Specification
The N-[6-(Biotinamido)hexyl]-3'-(2'-pyridyldithio)propionamide, with the CAS registry number 129179-83-5, is also known as (3aS,4S,6aR)-Hexahydro-2-oxo-N-[6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]-1H-thieno[3,4-d]imidazole-4-pentanamide. This chemical's molecular formula is C24H37N5O3S3 and molecular weight is 539.78. What's more, its systematic name is called 5-[(4S)-2-oxo-1,3,3a,4,6,6a-Hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(2-pyridyldisulfanyl)propanoylamino]hexyl]pentanamide.
Physical properties about N-[6-(Biotinamido)hexyl]-3'-(2'-pyridyldithio)propionamide are: (1) ACD/LogP: 3.04; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 3.035; (4) ACD/LogD (pH 7.4): 3.035; (5) ACD/BCF (pH 5.5): 119.197; (6) ACD/BCF (pH 7.4): 119.223; (7) ACD/KOC (pH 5.5): 1065.358; (8) ACD/KOC (pH 7.4): 1065.587; (9) #H bond acceptors: 8; (10) #H bond donors: 4; (11) #Freely Rotating Bonds: 17; (12) Polar Surface Area: 188.12 Å2; (13) Index of Refraction: 1.621; (14) Molar Refractivity: 147.387 cm3; (15) Molar Volume: 419.314 cm3; (16) Surface Tension: 62.976 dyne/cm; (17) Density: 1.287 g/cm3; (18) Flash Point: 483.558 °C; (19) Enthalpy of Vaporization: 127.312 kJ/mol; (20) Boiling Point: 875.951 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1ccnc(c1)SSCCC(=O)NCCCCCCNC(=O)CCCC[C@H]2C3C(CS2)NC(=O)N3
(2) InChI: InChI=1/C24H37N5O3S3/c30-20(10-4-3-9-19-23-18(17-33-19)28-24(32)29-23)25-13-6-1-2-7-14-26-21(31)12-16-34-35-22-11-5-8-15-27-22/h5,8,11,15,18-19,23H,1-4,6-7,9-10,12-14,16-17H2,(H,25,30)(H,26,31)(H2,28,29,32)/t18?,19-,23?/m0/s1
(3) InChIKey: QLPHBNRMJLFRGO-KPRXVCGWBU