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[ CAS No. 2199-64-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2199-64-6
Chemical Structure| 2199-64-6
Chemical Structure| 2199-64-6
Structure of 2199-64-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2199-64-6 ]

CAS No. :2199-64-6 MDL No. :MFCD00030384
Formula : C10H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CLJUICOFPKFFGJ-UHFFFAOYSA-N
M.W :195.22 Pubchem ID :137486
Synonyms :

Calculated chemistry of [ 2199-64-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.2
TPSA : 59.16 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 2.0 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -2.34
Solubility : 0.893 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.298 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 2199-64-6 ]

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

Application In Synthesis of [ 2199-64-6 ]

* 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 [ 2199-64-6 ]
  • Downstream synthetic route of [ 2199-64-6 ]

[ 2199-64-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2199-64-6 ]
  • [ 938-75-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1938, vol. 533, p. 216,229
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