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[ CAS No. 2651-55-0 ] {[proInfo.proName]}

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Chemical Structure| 2651-55-0
Chemical Structure| 2651-55-0
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Product Details of [ 2651-55-0 ]

CAS No. :2651-55-0 MDL No. :MFCD00276591
Formula : C10H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DMSAIFTWQMXOBE-UHFFFAOYSA-N
M.W : 196.20 Pubchem ID :2822957
Synonyms :

Calculated chemistry of [ 2651-55-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.19
TPSA : 55.76 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.838 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.313 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.721 mg/ml ; 0.00367 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 2651-55-0 ]

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 [ 2651-55-0 ]

* 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 [ 2651-55-0 ]
  • Downstream synthetic route of [ 2651-55-0 ]

[ 2651-55-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2651-55-0 ]
  • [ 31526-71-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
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