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[ CAS No. 37466-90-3 ] {[proInfo.proName]}

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Chemical Structure| 37466-90-3
Chemical Structure| 37466-90-3
Structure of 37466-90-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37466-90-3 ]

CAS No. :37466-90-3 MDL No. :MFCD00179337
Formula : C9H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NUJBTXFFJUGENN-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :458855
Synonyms :

Calculated chemistry of [ 37466-90-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.34
TPSA : 78.34 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.62
Solubility : 4.35 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.62 mg/ml ; 0.00897 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.25 mg/ml ; 0.00693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 37466-90-3 ]

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 [ 37466-90-3 ]

* 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 [ 37466-90-3 ]
  • Downstream synthetic route of [ 37466-90-3 ]

[ 37466-90-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 37466-90-3 ]
  • [ 6925-00-4 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 1295,1301
  • 2
  • [ 37466-90-3 ]
  • [ 6924-72-7 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 2058,2060
[2] Chemische Berichte, 1953, vol. 86, p. 1295,1301
[3] Journal of the Chemical Society, 1956, p. 2058,2060
[4] Chemische Berichte, 1953, vol. 86, p. 1295,1301
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