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| CAS No.: | 83701-16-0 |
|---|---|
| Name: | Lithocholic-2,2,4,4-d4 acid |
| Molecular Structure: | |
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| Formula: | C24H36D4O3 |
| Molecular Weight: | 380.548 |
| Synonyms: | (3α)-3-Hydroxy(2,2,4,4-2H4)cholan-24-oic acid;cholan-24-oic-2,2,4,4-d4 acid, 3-hydroxy-, (3α)-;Lithocholic acid-2,2,4,4-d4;Lithocholic Acid-d4; |
| Density: | 1.085 g/cm3 |
| Melting Point: | 184-186 °C(lit.) |
| Boiling Point: | 510.992 °C at 760 mmHg |
| Flash Point: | 276.926 °C |
| Safety: | 22-24/25 |
| PSA: | 57.53000 |
| LogP: | 5.50710 |
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Specification
This chemical is called Lithocholic-2,2,4,4-d4 acid, and it can also be named as (3α)-3-Hydroxy(2,2,4,4-2H4)cholan-24-oic acid. With the molecular formula of C24H36D4O3, its molecular weight is 380.6. The CAS registry number of this chemical is 83701-16-0, and its product categories are Steroids & Hormones - 13C & 2H; Alphabetical Listings; I-L; Stable Isotopes.
Other characteristics of the Lithocholic-2,2,4,4-d4 acid can be summarised as follows: (1)ACD/LogP: 6.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.83; (4)ACD/LogD (pH 7.4): 4.034; (5)ACD/BCF (pH 5.5): 10129.257; (6)ACD/BCF (pH 7.4): 161.838; (7)ACD/KOC (pH 5.5): 15048.331; (8)ACD/KOC (pH 7.4): 240.431; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 108.06 cm3; (15)Molar Volume: 350.871 cm3; (16)Polarizability: 42.838×10-24 cm3; (17)Surface Tension: 41.588 dyne/cm; (18)Density: 1.085 g/cm3; (19)Flash Point: 276.926 °C; (20)Enthalpy of Vaporization: 90.006 kJ/mol; (21)Boiling Point: 510.992 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as follows: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: [2H]C1(CC2(C3CCC4(C(C3CCC2C([C@@H]1O)([2H])[2H])CCC4C(C)CCC(=O)O)C)C)[2H]
2.InChI: InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16?,17-,18?,19?,20?,21?,23?,24?/m1/s1/i10D2,14D2
3.InChIKey: SMEROWZSTRWXGI-SZYVZAPZFA