CAS No.1045-71-2,16-DEHYDROPREGNENOLONE OXIME Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1045-71-2
Name:	16-DEHYDROPREGNENOLONE OXIME
Article Data:	8
Cas Database

Formula:	C₂₁H₃₁NO₂
Molecular Weight:	329.483
Synonyms:	16-Dehydropregnenolone oxime;
Density:	1.24 g/cm³
Boiling Point:	489.3 °C at 760 mmHg
Flash Point:	325.2 °C
PSA:	52.82000
LogP:	4.69650

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Specification

The 5,16-Pregnadien-3β-ol-20-one oxime, with the CAS registry number 1045-71-2, is also known as 3β-Hydroxy-5,16-pregnadien-20-one oxime. This chemical's molecular formula is C₂₁H₃₁NO₂ and molecular weight is 329.48. What's more, its systematic name is (3β,20Z)-20-(hydroxyimino)pregna-5,16-dien-3-ol.

Physical properties of 5,16-Pregnadien-3β-ol-20-one oxime are: (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.75; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 2400.56; (6)ACD/BCF (pH 7.4): 2400.51; (7)ACD/KOC (pH 5.5): 9145.84; (8)ACD/KOC (pH 7.4): 9145.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 30.82 Å²; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 94.39 cm³; (15)Molar Volume: 263.9 cm³; (16)Polarizability: 37.42×10^-24cm³; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 325.2 °C; (20)Enthalpy of Vaporization: 87.05 kJ/mol; (21)Boiling Point: 489.3 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]4C/C3=C/C[C@@H]2[C@H](CC[C@@]1(C(=C/C[C@H]12)\C(=N/O)C)C)[C@@]3(C)CC4
(2)Std. InChI: InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23-24H,5,7-12H2,1-3H3/b22-13-/t15-,16-,18-,19-,20-,21+/m0/s1
(3)Std. InChIKey: PUAYLIXQYVQBPE-MZFALXGWSA-N