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164656-23-9

Basic Information
CAS No.: 164656-23-9
Name: Dutasteride
Molecular Structure:
Molecular Structure of 164656-23-9 (Dutasteride)
Formula: C27H30F6N2O2
Molecular Weight: 528.53
Synonyms: 4-Azaandrost-1-ene-17-carboxamide,N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-, (5a,17b)-;Avodart;1H-Indeno(5,4-f)quinoline-7-carboxamide,N-(2,5-bis(trifluoromethyl)phenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-;alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide;
EINECS: 638-758-5
Density: 1.303 g/cm3
Melting Point: 242-250 °C
Boiling Point: 620.3 °C at 760 mmHg
Flash Point: 329 °C
Solubility: soluble in ethanol (44 mg/mL), methanol (64 mg/mL) and polyethylene glycol 400 (3 mg/mL), but it is insoluble in water
Appearance: white crystalline solid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 58.20000
LogP: 6.97790
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Standards and Recommendations

Assay: 98.5% Min
Residue on Ignition: 0.2% Max
Heavy Metals: 20ppm Max
Loss on Drying: 0.5% Max
Relative Material: 1.0% Max

Specification

Dutasteride, with the IUPAC Name of (1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(Trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide, is one kind of white crystalline solid. This chemical belongs to the Product Categories which include Miscellaneous Biochemicals; All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids.

Physical properties about Dutasteride are: (1)ACD/LogP: 5.609; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 5.61; (5)ACD/BCF (pH 5.5): 10784.36; (6)ACD/BCF (pH 7.4): 10784.36; (7)ACD/KOC (pH 5.5): 26807.92; (8)ACD/KOC (pH 7.4): 26807.92; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 123.958 cm3; (14)Molar Volume: 405.571 cm3; (15)Polarizability: 49.141 10-24cm3; (16)Surface Tension: 38.1319999694824 dyne/cm; (17)Density: 1.303 g/cm3; (18)Flash Point: 328.954 °C ; (19)Enthalpy of Vaporization: 91.933 kJ/mol; (20)Boiling Point: 620.313 °C at 760 mmHg

Preparation  of Dutasteride: Synthesis of Dutasteride:

Uses of Dutasteride: Dutasteride can inhibits the conversion of testosterone into dihydrotestosterone (DHT). It is approved for the treatment of benign prostatic hyperplasia (BPH), besides it is prescibed off-label for the treatment of male pattern baldness (MPB).

You can still convert the following datas into molecular structure:
(1)InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1;
(2)InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N;
(3)SmilesC1=C[C@]2([C@H](NC1=O)CC[C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F)C)C;