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[ CAS No. 66909-37-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 66909-37-3
Chemical Structure| 66909-37-3
Chemical Structure| 66909-37-3
Structure of 66909-37-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 66909-37-3 ]

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Product Details of [ 66909-37-3 ]

CAS No. :66909-37-3 MDL No. :MFCD09881218
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AHBQPFRWFDTJNE-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :12387739
Synonyms :

Calculated chemistry of [ 66909-37-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.99
TPSA : 70.16 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) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 14.6 mg/ml ; 0.0955 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 21.7 mg/ml ; 0.142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 3.22 mg/ml ; 0.021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 66909-37-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66909-37-3 ]

* 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 [ 66909-37-3 ]
  • Downstream synthetic route of [ 66909-37-3 ]

[ 66909-37-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 66909-37-3 ]
  • [ 3279-76-3 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 156
[2] Journal of Organic Chemistry, 1954, vol. 19, p. 183,191
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