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[ CAS No. 6971-45-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6971-45-5
Chemical Structure| 6971-45-5
Structure of 6971-45-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6971-45-5 ]

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Product Details of [ 6971-45-5 ]

CAS No. :6971-45-5 MDL No. :MFCD00035456
Formula : C7H11ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :HECSHXUNOVTAIJ-UHFFFAOYSA-N
M.W : 174.63 Pubchem ID :2849445
Synonyms :

Calculated chemistry of [ 6971-45-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.99
TPSA : 47.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.89
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.437 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.235 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.13 mg/ml ; 0.00649 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 6971-45-5 ]

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 [ 6971-45-5 ]

* 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 [ 6971-45-5 ]

[ 6971-45-5 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 6971-45-5 ]
  • [ 49752-93-4 ]
  • [ 68528-93-8 ]
  • 2
  • [ 2555-37-5 ]
  • [ 6971-45-5 ]
  • [ 110570-16-6 ]
  • 3
  • [ 64-17-5 ]
  • [ 56611-61-1 ]
  • [ 6971-45-5 ]
  • [ 94569-01-4 ]
  • 4
  • [ 38768-08-0 ]
  • [ 6971-45-5 ]
  • [ 53526-99-1 ]
  • 6,6'-bis<(2-methoxyphenyl)hydrazono>-1,1'-bi(2,4-cycloheptadiene)-7,7'-dione [ No CAS ]
  • 5
  • [ 56611-61-1 ]
  • [ 6971-45-5 ]
  • 3-(2-Methoxy-phenyl)-5,7-dimethyl-4-oxo-1,2,3,4-tetrahydro-phthalazine-6-carboxylic acid ethyl ester [ No CAS ]
  • 3-(2-Methoxy-phenyl)-5,7-dimethyl-4-oxo-1,2,3,4-tetrahydro-phthalazine-1,6-dicarboxylic acid 6-ethyl ester [ No CAS ]
  • 6
  • [ 109248-35-3 ]
  • [ 6971-45-5 ]
  • [ 121953-66-0 ]
  • 8
  • [ 16676-29-2 ]
  • [ 6971-45-5 ]
  • [ 126642-52-2 ]
  • 9
  • [ 6971-45-5 ]
  • [ 118818-06-7 ]
  • 4-(1-acetamidoethyl)-2-<2-(2-methoxyphenyl)hydrazino>tropone [ No CAS ]
  • 10
  • [ 6971-45-5 ]
  • [ 118818-07-8 ]
  • 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)-2-<2-(2-methoxyphenyl)hydrazino>tropone [ No CAS ]
  • 12
  • [ 6971-45-5 ]
  • [ 1467-79-4 ]
  • C10H16N4O [ No CAS ]
  • 13
  • [ 6971-45-5 ]
  • 6aα-(2-methoxyethyl)-9-oxo-9aαH,9bαH-perhydropyrrolo<3,2,1-ij>quinoline [ No CAS ]
  • N-[(6aS,9aS,9bR)-6a-(2-Methoxy-ethyl)-decahydro-pyrrolo[3,2,1-ij]quinolin-(9E)-ylidene]-N'-(2-methoxy-phenyl)-hydrazine [ No CAS ]
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