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[ CAS No. 1628332-52-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1628332-52-4
Chemical Structure| 1628332-52-4
Structure of 1628332-52-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1628332-52-4 ]

CAS No. :1628332-52-4 MDL No. :MFCD32067913
Formula : C17H13N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZTYRLXUTLYBVHH-UHFFFAOYSA-N
M.W : 319.32 Pubchem ID :135567128
Synonyms :

Calculated chemistry of [ 1628332-52-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.06
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.21
TPSA : 85.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.23 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.405 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.03
Solubility : 0.000295 mg/ml ; 0.000000925 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.74

Safety of [ 1628332-52-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1628332-52-4 ]

* 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 [ 1628332-52-4 ]

[ 1628332-52-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 100-39-0 ]
  • [ 1628332-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydroxide / water; methanol / 76 h / 20 °C 2.1: sodium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 0.67 h / 0 - 20 °C 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 3.2: 23 h / 110 °C
  • 2
  • [ 761446-45-1 ]
  • 2-((1-benzyl-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one [ No CAS ]
  • 3
  • (ethylsulfonyl)pyrido[3,4-d]pyrimidin-4(3H)-one [ No CAS ]
  • [ 226989-35-1 ]
  • 2-((1-benzyl-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one [ No CAS ]
  • 4
  • [ 412341-42-5 ]
  • [ 1628332-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydroxide / methanol / 1 h / 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran / 16 h 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 3.2: 23 h / 110 °C
Multi-step reaction with 3 steps 1.1: sodium hydroxide / methanol / 1 h / 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran; water / 3 h / 20 °C 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 3.2: 23 h / 110 °C
  • 5
  • [ 1854923-28-6 ]
  • [ 1628332-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran / 16 h 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 2.2: 23 h / 110 °C
Multi-step reaction with 2 steps 1.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran; water / 3 h / 20 °C 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 2.2: 23 h / 110 °C
  • 6
  • [ 7579-20-6 ]
  • 2-((1-benzyl-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one [ No CAS ]
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