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[ CAS No. 78258-80-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 78258-80-7
Chemical Structure| 78258-80-7
Chemical Structure| 78258-80-7
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Product Details of [ 78258-80-7 ]

CAS No. :78258-80-7 MDL No. :MFCD16742805
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZTOHIACMTGKKDU-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :12709336
Synonyms :

Calculated chemistry of [ 78258-80-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.8
TPSA : 46.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.722 mg/ml ; 0.00484 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.26 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0965 mg/ml ; 0.000647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 78258-80-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78258-80-7 ]

* 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 [ 78258-80-7 ]
  • Downstream synthetic route of [ 78258-80-7 ]

[ 78258-80-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78258-80-7 ]
  • [ 7664-41-7 ]
  • [ 2835-97-4 ]
Reference: [1] Chemische Berichte, 1892, vol. 25, p. 1740
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