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[ CAS No. 42097-42-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42097-42-7
Chemical Structure| 42097-42-7
Structure of 42097-42-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42097-42-7 ]

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Product Details of [ 42097-42-7 ]

CAS No. :42097-42-7 MDL No. :MFCD00006350
Formula : C7H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PAGTXDLKXRBHFL-UHFFFAOYSA-N
M.W : 139.15 Pubchem ID :135128
Synonyms :
Chemical Name :2-(Hydroxymethyl)-6-methylpyridin-3-ol

Calculated chemistry of [ 42097-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.35
TPSA : 53.35 ?2

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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.08
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 4.84 mg/ml ; 0.0348 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 7.07 mg/ml ; 0.0508 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.64
Solubility : 3.2 mg/ml ; 0.023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 42097-42-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42097-42-7 ]

* 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.

  • Downstream synthetic route of [ 42097-42-7 ]
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