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[ CAS No. 495-18-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 495-18-1
Chemical Structure| 495-18-1
Chemical Structure| 495-18-1
Structure of 495-18-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 495-18-1 ]

CAS No. :495-18-1 MDL No. :MFCD00002109
Formula : C7H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VDEUYMSGMPQMIK-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :10313
Synonyms :

Calculated chemistry of [ 495-18-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.36
TPSA : 49.33 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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 9.36 mg/ml ; 0.0682 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 19.1 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.21 mg/ml ; 0.0161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 495-18-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 495-18-1 ]

* 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.

  • Upstream synthesis route of [ 495-18-1 ]
  • Downstream synthetic route of [ 495-18-1 ]

[ 495-18-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7419-56-9 ]
  • [ 495-18-1 ]
  • [ 93-89-0 ]
  • [ 698-16-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 4, p. 2011 - 2012
[2] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 4, p. 2011 - 2012
  • 2
  • [ 7419-56-9 ]
  • [ 623-81-4 ]
  • [ 495-18-1 ]
  • [ 93-89-0 ]
  • [ 698-16-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 4, p. 2011 - 2012
  • 3
  • [ 7419-56-9 ]
  • [ 1198-98-7 ]
  • [ 495-18-1 ]
  • [ 101-99-5 ]
  • [ 698-16-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 4, p. 2011 - 2012
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