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[ CAS No. 571190-30-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 571190-30-2
Chemical Structure| 571190-30-2
Structure of 571190-30-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 571190-30-2 ]

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Alternatived Products of [ 571190-30-2 ]

Product Details of [ 571190-30-2 ]

CAS No. :571190-30-2 MDL No. :MFCD11840850
Formula : C24H29N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AHJRHEGDXFFMBM-UHFFFAOYSA-N
M.W : 447.53 Pubchem ID :5330286
Synonyms :
PD 0332991

Calculated chemistry of [ 571190-30-2 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 136.03
TPSA : 105.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.46
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0736 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.104 mg/ml ; 0.000232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.49
Solubility : 0.000145 mg/ml ; 0.000000324 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.57

Safety of [ 571190-30-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 571190-30-2 ]

* 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.

  • Upstream synthesis route of [ 571190-30-2 ]
  • Downstream synthetic route of [ 571190-30-2 ]

[ 571190-30-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 571190-30-2 ]
  • [ 827022-32-2 ]
YieldReaction ConditionsOperation in experiment
90.8% With hydrogenchloride In ethanol; water at 20℃; for 93 h; Heating 1.5 g (3.35 mmol) palbociclib base and 30 ml ethanol are measured into a device providing intensive stirring, then during boiling 3.18 ml (3.18 mmol) of a 1 M hydrochloric acid solution is added to it drop by drop. The solution is cooled to room temperature, mixed for 93 hours, then this crystalline product is filtered, washed with a small amount of cold ethanol and then MTBE, then dried in the air.Yield: 0.62 g (90.8percent)Mp.: 288—290°CAnalysis with respect to the chemical formula C24H30C1N702 (484.00):Calculated C: 59.56 percent H: 6.25 percent N: 20.26 percent Cl: 7.32 percent. Measured C: 59.40 percent H: 6.26 percent N: 20.00 percent Cl: 7.30 percent. 1H-NMR (DMSO-d6, 400 MHz): 10.21 (bs, 1H), 9.27 (b, 2H), 8.97 (s, 1H), 8.12 (d, 1=2.9 Hz, 1H), 7.92 (d, 1=9.0 Hz, 1H), 7.54 (dd, 11=2.9 Hz, 12=9.1 Hz, 1H), 5.83 (m, 1H), 3.40 (m, 4H),32.25 (m, 4H), 2.43 (s, 3H), 2.32 (s, 3H), 2.24 (m, 2H), 1.89 (m, 2H), 1.78 (m, 2H), 1.59 (m, 2H). 13C-NMR (DMSO-d6, 125 MHz): 202.52, 160.87, 158.62, 158.37, 154.90, 145.45, 142.48,142.16, 136.28, 129.53, 125.73, 115.11, 106.86, 53.11, 45.76, 42.61, 31.42, 27.70, 25.25,13.76.
Reference: [1] Patent: WO2017/72543, 2017, A1, . Location in patent: Page/Page column 44
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