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[ CAS No. 1835-04-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1835-04-7
Chemical Structure| 1835-04-7
Chemical Structure| 1835-04-7
Structure of 1835-04-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1835-04-7 ]

CAS No. :1835-04-7 MDL No. :MFCD00482089
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SBMSBQOMJGZBRY-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :15781
Synonyms :

Calculated chemistry of [ 1835-04-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.43
TPSA : 35.53 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.972 mg/ml ; 0.005 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.02 mg/ml ; 0.00526 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0779 mg/ml ; 0.000401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1835-04-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1835-04-7 ]

* 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 [ 1835-04-7 ]
  • Downstream synthetic route of [ 1835-04-7 ]

[ 1835-04-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91-16-7 ]
  • [ 79-03-8 ]
  • [ 1835-14-9 ]
  • [ 1835-04-7 ]
Reference: [1] Chemische Berichte, 1944, vol. 77/79, p. 717,721
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