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[ CAS No. 335165-68-9 ] {[proInfo.proName]}

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Chemical Structure| 335165-68-9
Chemical Structure| 335165-68-9
Structure of 335165-68-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 335165-68-9 ]

CAS No. :335165-68-9 MDL No. :MFCD00687415
Formula : C19H21Br2N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 467.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 335165-68-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.37
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 117.52
TPSA : 40.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.00454 mg/ml ; 0.00000973 mol/l
Class : Moderately soluble
Log S (Ali) : -3.95
Solubility : 0.0525 mg/ml ; 0.000112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.47
Solubility : 0.000156 mg/ml ; 0.000000335 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 335165-68-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 335165-68-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 335165-68-9 ]

[ 335165-68-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 939-97-9 ]
  • [ 335165-68-9 ]
  • (+/-)-1-(3,6-dibromocarbazol-9-yl)-3-[4-(4-tert-butylbenzyl)piperazin-1-yl]propan-2-ol [ No CAS ]
  • 2
  • [ 123-11-5 ]
  • [ 335165-68-9 ]
  • 1-(3,6-dibromo-carbazol-9-yl)-3-[4-(4-methoxy-benzyl)-piperazin-1-yl]-propan-2-ol [ No CAS ]
  • 3
  • [ 1195-45-5 ]
  • [ 335165-68-9 ]
  • 4-[3-(3,6-dibromo-carbazol-9-yl)-2-hydroxy-propyl]-piperazine-1-carboxylic acid (4-fluoro-phenyl)-amide [ No CAS ]
  • 4
  • 10-(bromomethyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-4λ4,5λ4-dipyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinine [ No CAS ]
  • [ 335165-68-9 ]
  • (+/-)-1-(3,6-dibromocarbazol-9-yl)-3-[4-(4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene-8-yl)methyl]piperazin-1-yl}propan-2-ol [ No CAS ]
  • 5
  • [ 335165-68-9 ]
  • 5-(iodoacetamido)fluorescein [ No CAS ]
  • (+/-)-4-[({-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [ No CAS ]
  • 6
  • [ 335165-67-8 ]
  • [ 335165-68-9 ]
  • 7
  • [ 335165-75-8 ]
  • [ 335165-68-9 ]
YieldReaction ConditionsOperation in experiment
99% Example 16 (R)-1-(3.6-Dibromocarbazol-9-yl)-3-piperazin-1-yl-propan-2-ol The same method as employed in the preparation of Example 3 but starting from (R)-4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-piperazine-1-carboxylictert-butyl ester gave the title compound as a white solid in a 99% yield. M.p.: 303-304 C. 1H NMR (DMSO-d6, 300 MHz) delta 11.0 (br s, 1H), 9.56 (br s, 2H), 8.46 (d, 2H, J= 1.9 Hz), 7.72 (d, 2H, J= 8.8 Hz), 7.60 (dd, 2H, J= 8.8, 1.9 Hz), 5.92 (br s, 1H), 4.40 (br s, 3H), 3.56-3.37 (m, 10H). 98%ee (ChiralPak AD column, rt, isohexane:EtOH:TEA (90:10:0.1), 240 nM, 1 mL/min).
  • 8
  • [ 6825-20-3 ]
  • [ 335165-68-9 ]
  • 9
  • [ 159873-06-0 ]
  • [ 335165-68-9 ]
  • 10
  • [ 335165-74-7 ]
  • [ 335165-68-9 ]
YieldReaction ConditionsOperation in experiment
98% Example 15 (S)-1-(3.6-Dibromocarbazol-9-yl)-3-piperazin-1-yl-propan-2-ol The same method as employed in the preparation of Example 3 but starting from (S)-4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-piperazine-1-carboxylictert-butyl ester gave the title compound as a white solid in a 98% yield. M.p.: 304-305 C. 1H NMR (DMSO-d6, 300 MHz) delta 11.0 (br s, 1H), 9.56 (br s, 2H), 8.46 (d, 2H, J= 1.9 Hz), 7.72 (d, 2H, J= 8.8 Hz), 7.60 (dd, 2H, J= 8.8, 1.9 Hz), 5.92 (br s, 1H), 4.40 (br s, 3H), 3.56-3.37 (m, 10H). 96%ee (ChiralPak AD column, rt, isohexane:EtOH:TEA (90:10:0.1), 240 nM, 1 mL/min).
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