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[ CAS No. 1849-70-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1849-70-3
Chemical Structure| 1849-70-3
Chemical Structure| 1849-70-3
Structure of 1849-70-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1849-70-3 ]

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Product Details of [ 1849-70-3 ]

CAS No. :1849-70-3 MDL No. :MFCD04971841
Formula : C7H4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :SVUNGWGACJPVHB-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :2049891
Synonyms :

Calculated chemistry of [ 1849-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.04
TPSA : 67.15 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0327 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -4.38
Solubility : 0.00923 mg/ml ; 0.0000421 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0309 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 1849-70-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1849-70-3 ]

* 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 [ 1849-70-3 ]

[ 1849-70-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4949-85-3 ]
  • [ 1849-70-3 ]
YieldReaction ConditionsOperation in experiment
80% With sulfuric acid; ammonium bromide; at 100.0℃; for 0.833333h; 4,7-Dichloro-1,3-benzothiazol-2-amine To a stirred solution of <strong>[4949-85-3](2,5-dichlorophenyl)thiourea</strong> (1.00 g, 4.52 mmol) in concentrated sulfuric acid (3 mL) was added portionwise ammonium bromide (439 mg, 4.52 mmol) over 20 min, and then the reaction mixture was heated at 100C for 30 min. The reaction mixture was cooled to room temperature and then poured onto ice water (30 mL), at which point a white precipitate was observed. The acidic solution was taken to pH 7 using aqueous ammonium hydroxide solution (~5 mL). The solid was collected by filtration, washed with water and dried in vacuo to afford the title compound as a white solid (830 mg, 80% yield) m/z = 218.9 (MH)+.
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