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7510-04-5

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Basic Information
CAS No.: 7510-04-5
Name: 5-CHOLESTEN-3BETA-[N-PHENYL]AMINE
Molecular Structure:
Molecular Structure of 7510-04-5 (5-CHOLESTEN-3BETA-[N-PHENYL]AMINE)
Formula: C33H51N
Molecular Weight: 461.775
Synonyms: Cholest-5-en-3b-amine, N-phenyl- (6CI,8CI);NSC406017;5-Cholestene-3β-(N-phenyl)amine;
Density: 1 g/cm3
Melting Point: 184-185 °C
Boiling Point: 560.3 °C at 760 mmHg
Flash Point: 303.5 °C
PSA: 12.03000
LogP: 9.58150
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Specification

The Cholest-5-en-3-amine,N-phenyl-,(3β)-(9CI) with CAS registry number of 7510-04-5 is also called 5-Cholestene-3β-(N-phenyl)amine. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-N-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Physical properties about this chemical are: (1)ACD/LogP: 12.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.8; (4)ACD/LogD (pH 7.4): 12.14; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 12.03 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 146.8 cm3; (15)Molar Volume: 460.1 cm3; (16)Polarizability: 58.19×10-24 cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 303.5 °C; (20)Enthalpy of Vaporization: 84.29 kJ/mol; (21)Boiling Point: 560.3 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccccc1N[C@@H]5C/C4=C/C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)[C@@]4(C)CC5;
(2) InChI: InChI=1/C33H51N/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-14,23-24,27-31,34H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,32+,33-/m1/s1;
(3) InChIKey: QLUKVXBTMCXYMC-IVFUUCCDBL;
(4) Std. InChI: InChI=1S/C33H51N/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-14,23-24,27-31,34H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,32+,33-/m1/s1;
(5) Std. InChIKey: QLUKVXBTMCXYMC-IVFUUCCDSA-N