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[ CAS No. 99277-23-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99277-23-3
Chemical Structure| 99277-23-3
Structure of 99277-23-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99277-23-3 ]

CAS No. :99277-23-3 MDL No. :MFCD06656049
Formula : C7H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :CVOJDESLSXPMSK-UHFFFAOYSA-N
M.W :172.61 Pubchem ID :19799316
Synonyms :

Calculated chemistry of [ 99277-23-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.49
TPSA : 58.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.657 mg/ml ; 0.00381 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.335 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.52
Solubility : 5.15 mg/ml ; 0.0299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 99277-23-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99277-23-3 ]

* 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 [ 99277-23-3 ]

[ 99277-23-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 99277-23-3 ]
  • [ 74-86-2 ]
  • N'-(vinyloxy)benzenecarboximidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With potassium hydroxide In dimethyl sulfoxide at 72℃; for 0.5h;
  • 2
  • [ 99277-23-3 ]
  • [ 1736-55-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 80 percent / KOH / dimethylsulfoxide / 0.5 h / 72 °C / 12160 Torr 2: 49 percent / pyridine / diethyl ether / 1.5 h / 20 °C
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