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[ CAS No. 7150-23-4 ] {[proInfo.proName]}

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Chemical Structure| 7150-23-4
Chemical Structure| 7150-23-4
Structure of 7150-23-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7150-23-4 ]

CAS No. :7150-23-4 MDL No. :
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KXDSMFBEVSJYRF-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :250810
Synonyms :
6-Methoxynicotinamide;NSC 70628

Calculated chemistry of [ 7150-23-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.82
TPSA : 65.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.89 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -2.32
Solubility : 0.726 mg/ml ; 0.00477 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.73
Solubility : 2.87 mg/ml ; 0.0188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 7150-23-4 ]

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

Application In Synthesis of [ 7150-23-4 ]

* 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 [ 7150-23-4 ]
  • Downstream synthetic route of [ 7150-23-4 ]

[ 7150-23-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 98-92-0 ]
  • [ 6960-22-1 ]
  • [ 7250-52-4 ]
  • [ 7145-28-0 ]
  • [ 7150-23-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 8, p. 2837 - 2846
[2] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 8, p. 2837 - 2846
[3] Chemistry Letters, 1986, p. 209 - 212
[4] Chemistry Letters, 1986, p. 209 - 212
[5] Chemistry Letters, 1986, p. 209 - 212
  • 2
  • [ 7150-23-4 ]
  • [ 6628-77-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 24, p. 6265 - 6273
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