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[ CAS No. 626-13-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 626-13-1
Chemical Structure| 626-13-1
Structure of 626-13-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 626-13-1 ]

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Product Details of [ 626-13-1 ]

CAS No. :626-13-1 MDL No. :MFCD00059315
Formula : C14H15N Boiling Point : -
Linear Structure Formula :- InChI Key :CWVPIIWMONJVGG-UHFFFAOYSA-N
M.W : 197.28 Pubchem ID :7016139
Synonyms :

Calculated chemistry of [ 626-13-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.92
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.11
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 3.88
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0152 mg/ml ; 0.0000772 mol/l
Class : Moderately soluble
Log S (Ali) : -4.07
Solubility : 0.0168 mg/ml ; 0.0000854 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000356 mg/ml ; 0.0000018 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.66

Safety of [ 626-13-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 626-13-1 ]

* 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 [ 626-13-1 ]

[ 626-13-1 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 626-13-1 ]
  • [ 108-39-4 ]
  • 2
  • [ 626-13-1 ]
  • [ 127-09-3 ]
  • [ 108-24-7 ]
  • <i>N</i>,<i>N</i>-di-<i>m</i>-tolyl-acetamide [ No CAS ]
  • 3
  • [ 108-39-4 ]
  • [ 626-13-1 ]
  • [ 108-44-1 ]
  • 4
  • [ 591-17-3 ]
  • [ 626-13-1 ]
  • 5
  • [ 3001-15-8 ]
  • [ 626-13-1 ]
  • [ 184104-80-1 ]
  • 6
  • [ 75-15-0 ]
  • [ 626-13-1 ]
  • [ 74-88-4 ]
  • [ 143490-35-1 ]
  • 7
  • [ 108-44-1 ]
  • hydrochloride of m-toluidine [ No CAS ]
  • [ 626-13-1 ]
  • 8
  • [ 108-39-4 ]
  • ammonium chlorozincate [ No CAS ]
  • chloroammonium [ No CAS ]
  • [ 626-13-1 ]
  • [ 108-44-1 ]
  • 10
  • [ 626-13-1 ]
  • 4-halogen-4'-ethylbiphenyl [ No CAS ]
  • (4'-ethyl-biphenyl-4-yl)-di-<i>m</i>-tolyl-amine [ No CAS ]
  • 11
  • [ 626-13-1 ]
  • 4-halogen-4'-methoxybiphenyl [ No CAS ]
  • (4'-methoxy-biphenyl-4-yl)-di-<i>m</i>-tolyl-amine [ No CAS ]
  • 12
  • [ 626-13-1 ]
  • 4-halogen-4'-methylbiphenyl [ No CAS ]
  • (4'-methyl-biphenyl-4-yl)-di-<i>m</i>-tolyl-amine [ No CAS ]
  • 13
  • [ 626-13-1 ]
  • 4-halogen-4'-t-butylbiphenyl [ No CAS ]
  • (4'-<i>tert</i>-butyl-biphenyl-4-yl)-di-<i>m</i>-tolyl-amine [ No CAS ]
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