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[ CAS No. 103-89-9 ] {[proInfo.proName]}

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Chemical Structure| 103-89-9
Chemical Structure| 103-89-9
Structure of 103-89-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 103-89-9 ]

CAS No. :103-89-9 MDL No. :MFCD00008677
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :YICAMJWHIUMFDI-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :7684
Synonyms :

Calculated chemistry of [ 103-89-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.72
TPSA : 29.1 ?2

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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.16 mg/ml ; 0.00781 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.77 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.105 mg/ml ; 0.000705 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 103-89-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-89-9 ]

* 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 [ 103-89-9 ]
  • Downstream synthetic route of [ 103-89-9 ]

[ 103-89-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 103-89-9 ]
  • [ 56461-98-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 139, p. 296,305
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