Cat.NO.:A248164 Purity:95%
Product Details of [ 1005-56-7 ]
CAS No. : | 1005-56-7 |
Formula : |
C7H5ClOS |
M.W : |
172.63
|
SMILES Code : | S=C(Cl)OC1=CC=CC=C1 |
MDL No. : | MFCD00004920 |
InChI Key : | KOSYAAIZOGNATQ-UHFFFAOYSA-N |
Pubchem ID : | 70498 |
Safety of [ 1005-56-7 ]
GHS Pictogram: | ![]() |
Signal Word: | Danger |
Hazard Statements: | H227-H314 |
Precautionary Statements: | P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Computational Chemistry of [ 1005-56-7 ] Show Less
Physicochemical Properties
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 45.52 |
TPSA ?
Topological Polar Surface Area: Calculated from |
41.32 Ų |
Lipophilicity
Log Po/w (iLOGP)?
iLOGP: in-house physics-based method implemented from |
2.14 |
Log Po/w (XLOGP3)?
XLOGP3: Atomistic and knowledge-based method calculated by |
3.33 |
Log Po/w (WLOGP)?
WLOGP: Atomistic method implemented from |
2.59 |
Log Po/w (MLOGP)?
MLOGP: Topological method implemented from |
2.05 |
Log Po/w (SILICOS-IT)?
SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.33 |
Consensus Log Po/w?
Consensus Log Po/w: Average of all five predictions |
2.69 |
Water Solubility
Log S (ESOL):?
ESOL: Topological method implemented from |
-3.32 |
Solubility | 0.0826 mg/ml ; 0.000478 mol/l |
Class?
Solubility class: Log S scale |
Soluble |
Log S (Ali)?
Ali: Topological method implemented from |
-3.87 |
Solubility | 0.023 mg/ml ; 0.000134 mol/l |
Class?
Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)?
SILICOS-IT: Fragmental method calculated by |
-2.9 |
Solubility | 0.217 mg/ml ; 0.00126 mol/l |
Class?
Solubility class: Log S scale |
Soluble |
Pharmacokinetics
GI absorption?
Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant?
BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate?
P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor?
Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor?
Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor?
Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor?
Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor?
Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)?
Skin permeation: QSPR model implemented from |
-4.99 cm/s |
Druglikeness
Lipinski?
Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose?
Ghose filter: implemented from |
None |
Veber?
Veber (GSK) filter: implemented from |
0.0 |
Egan?
Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge?
Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score?
Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
Medicinal Chemistry
PAINS?
Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk?
Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness?
Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility?
Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.02 |
Application In Synthesis of [ 1005-56-7 ]
* 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 [ 1005-56-7 ]
[ 1005-56-7 ] Synthesis Path-Downstream 1~3
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | With triethylamine; In dichloromethane; at 0 – 20℃; for 2.0h; | Preparation of Intermediate A: Rac-3-aminopentanol hydrochloride (100 mg, 0.7267 mmol), dissolved in DCM (8 mL), was cooled to 0 C and then treated with triethylamine (140 pL, 1.018 mmol) followed by dropwise addition of o-phenylchlorothiocarbonate (1 10 pL, 0.7994 mmol). The reaction mixture was allowed to warm to rt over 2h and concentrated. The residue was purified by ISCO chromatography (EtOAc/hexanes) to give Intermediate A as yellow oil (45 mg, 26 %). |
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