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Chemistry
Organic Building Blocks
Indoles
6-nitro-1H-indole
2-(tert-Butyl)-6-nitro-1H-indole
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Indoles
Nitroes Alkyls
6-nitro-1H-indole
tertbutyl
Alternatived Products of [ 873055-09-5 ]
Product Citations

Product Details of [ 873055-09-5 ]

CAS No. :873055-09-5 MDL No. :MFCD22689954
Formula : C12H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :COQNCAZGNLRPHM-UHFFFAOYSA-N
M.W : 218.25 Pubchem ID :57470196
Synonyms :

Calculated chemistry of [ 873055-09-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.39
TPSA : 61.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0398 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (Ali) : -4.57
Solubility : 0.00587 mg/ml ; 0.0000269 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0286 mg/ml ; 0.000131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.08

Safety of [ 873055-09-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Tags: 873055-09-5 synthesis path| 873055-09-5 SDS| 873055-09-5 COA| 873055-09-5 purity| 873055-09-5 application| 873055-09-5 NMR| 873055-09-5 COA| 873055-09-5 structure

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Categories
Chemistry
Heterocyclic Building Blocks
Indoles
6-nitro-1H-indole
Chemistry
Organic Building Blocks
Alkyls
tertbutyl
Chemistry
Organic Building Blocks
Nitroes
6-nitro-1H-indole
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