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Chemistry
Heterocyclic Building Blocks
Pyridines
tert-Butyl (4,6-dichloropyridin-2-yl)carbamate
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Amines Chlorides Amides Carbamates

[ CAS No. 1017789-38-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1017789-38-6
Chemical Structure| 1017789-38-6
Structure of 1017789-38-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1017789-38-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1017789-38-6 ]

SDS Specification
Alternatived Products of [ 1017789-38-6 ]

Product Details of [ 1017789-38-6 ]

CAS No. :1017789-38-6 MDL No. :MFCD09991634
Formula : C10H12Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFCFQIAVAYUUML-UHFFFAOYSA-N
M.W : 263.12 Pubchem ID :27281838
Synonyms :

Calculated chemistry of [ 1017789-38-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.5
TPSA : 51.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0678 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0213 mg/ml ; 0.0000808 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0162 mg/ml ; 0.0000615 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.49

Safety of [ 1017789-38-6 ]

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 [ 1017789-38-6 ]

* 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 [ 1017789-38-6 ]
  • Downstream synthetic route of [ 1017789-38-6 ]

[ 1017789-38-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1017789-38-6 ]
  • [ 116632-24-7 ]
Reference： [1] Organic Letters, 2016, vol. 18, # 8, p. 1732 - 1735
  • 2
  • [ 24424-99-5 ]
  • [ 116632-24-7 ]
  • [ 1017789-38-6 ]
Reference： [1] Patent: WO2014/52563, 2014, A2, . Location in patent: Page/Page column 196

Tags: 1017789-38-6 synthesis path| 1017789-38-6 SDS| 1017789-38-6 COA| 1017789-38-6 purity| 1017789-38-6 application| 1017789-38-6 NMR| 1017789-38-6 COA| 1017789-38-6 structure

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