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[ CAS No. 102698-62-4 ]

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3d Animation Molecule Structure of 102698-62-4
Chemical Structure| 102698-62-4
Chemical Structure| 102698-62-4
Structure of 102698-62-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102698-62-4 ]

CAS No. :102698-62-4 MDL No. :MFCD30607305
Formula : C13H16INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KRVXRNGJVZIXHS-UHFFFAOYSA-N
M.W :345.18 Pubchem ID :11791774
Synonyms :

Calculated chemistry of [ 102698-62-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.17
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0391 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.171 mg/ml ; 0.000495 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0454 mg/ml ; 0.000132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.2

Safety of [ 102698-62-4 ]

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

Application In Synthesis of [ 102698-62-4 ]

* 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 [ 102698-62-4 ]

[ 102698-62-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 106-52-5 ]
  • [ 1711-02-0 ]
  • [ 102698-62-4 ]
YieldReaction ConditionsOperation in experiment
68.1% With triethylamine In benzene for 48h; Ambient temperature;
With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 16h; Inert atmosphere;
  • 2
  • [ 1445-73-4 ]
  • [ 102698-62-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 69.3 percent / NaBH4 / propan-2-ol / 24 h / -4 °C 2: 68.1 percent / Et3N / benzene / 48 h / Ambient temperature
YieldReaction ConditionsOperation in experiment
With Butyrylcholinesterase In water; acetonitrile at 23℃; for 0.5h; Enzymatic reaction;
Same Skeleton Products
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