Home Cart 0 Sign in  
X

[ CAS No. 3507-27-5 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 3507-27-5
Chemical Structure| 3507-27-5
Chemical Structure| 3507-27-5
Structure of 3507-27-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 3507-27-5 ]

Related Doc. of [ 3507-27-5 ]

Alternatived Products of [ 3507-27-5 ]

Product Details of [ 3507-27-5 ]

CAS No. :3507-27-5 MDL No. :MFCD04448819
Formula : C8H6ClNOS Boiling Point : -
Linear Structure Formula :- InChI Key :MCCTXJVKIFYBJV-UHFFFAOYSA-N
M.W :199.66 Pubchem ID :2049862
Synonyms :

Calculated chemistry of [ 3507-27-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.12
TPSA : 50.36 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 2.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0445 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (Ali) : -4.04
Solubility : 0.0181 mg/ml ; 0.0000905 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0382 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 3507-27-5 ]

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

Application In Synthesis of [ 3507-27-5 ]

* 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 [ 3507-27-5 ]
  • Downstream synthetic route of [ 3507-27-5 ]

[ 3507-27-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3507-27-5 ]
  • [ 7405-23-4 ]
Reference: [1] Helvetica Chimica Acta, 1942, vol. 25, p. 515,519
  • 2
  • [ 5464-79-9 ]
  • [ 3507-27-5 ]
YieldReaction ConditionsOperation in experiment
69% With copper dichloride; isopentyl nitrite In acetonitrile at 65℃; for 2 h; Inert atmosphere A 500 mL three-necked flask equipped with a condenser under nitrogen was charged with copper(II) chloride (3.36 g, 25.0 mmol), MeCN (71 mL) and isopentyl nitrite (2.2 mL, 16.6 mmol). The suspension was stirred in a 65 °C oil bath for 10 mm before adding a solution of 2- amino-4-methoxybenzothiazole (2.00 g, 11.1 mmol) in MeCN (42 mL). The reaction mixture was stirred in a 65 °C oil bath for 2 h and it was allowed to cool down at 20 °C. Water (150 mL) and iN HC1 (100 mL) were added and the resulting mixture was extracted with EtOAc (3 x 100 mL). Combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered and concentrated. The obtained residue was purified by Si02 chromatography (EtOAc in hexanes, 5 to 15percent gradient) to afford the title compound (1.52 g, 69percent) as a white solid.
Reference: [1] Patent: WO2016/197078, 2016, A1, . Location in patent: Paragraph 626
[2] Gazzetta Chimica Italiana, 1964, vol. 94, p. 372 - 381
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 3507-27-5 ]

Chlorides

Chemical Structure| 890091-95-9

[ 890091-95-9 ]

2-Chloro-4-ethoxybenzo[d]thiazole

Similarity: 0.94

Chemical Structure| 2605-14-3

[ 2605-14-3 ]

2-Chloro-6-methoxybenzo[d]thiazole

Similarity: 0.93

Chemical Structure| 71501-29-6

[ 71501-29-6 ]

2-Chlorobenzo[d]thiazol-4-ol

Similarity: 0.93

Chemical Structure| 890091-99-3

[ 890091-99-3 ]

2-Chloro-4,7-dimethoxybenzo[d]thiazole

Similarity: 0.92

Chemical Structure| 1261734-23-9

[ 1261734-23-9 ]

2-Chloro-4-(difluoromethoxy)benzo[d]thiazole

Similarity: 0.91

Ethers

Chemical Structure| 890091-95-9

[ 890091-95-9 ]

2-Chloro-4-ethoxybenzo[d]thiazole

Similarity: 0.94

Chemical Structure| 2605-14-3

[ 2605-14-3 ]

2-Chloro-6-methoxybenzo[d]thiazole

Similarity: 0.93

Chemical Structure| 890091-99-3

[ 890091-99-3 ]

2-Chloro-4,7-dimethoxybenzo[d]thiazole

Similarity: 0.92

Chemical Structure| 1261734-23-9

[ 1261734-23-9 ]

2-Chloro-4-(difluoromethoxy)benzo[d]thiazole

Similarity: 0.91

Chemical Structure| 3507-28-6

[ 3507-28-6 ]

2-Chloro-5-methoxybenzothiazole

Similarity: 0.90

Related Parent Nucleus of
[ 3507-27-5 ]

Benzothiazoles

Chemical Structure| 890091-95-9

[ 890091-95-9 ]

2-Chloro-4-ethoxybenzo[d]thiazole

Similarity: 0.94

Chemical Structure| 2605-14-3

[ 2605-14-3 ]

2-Chloro-6-methoxybenzo[d]thiazole

Similarity: 0.93

Chemical Structure| 71501-29-6

[ 71501-29-6 ]

2-Chlorobenzo[d]thiazol-4-ol

Similarity: 0.93

Chemical Structure| 890091-99-3

[ 890091-99-3 ]

2-Chloro-4,7-dimethoxybenzo[d]thiazole

Similarity: 0.92

Chemical Structure| 1261734-23-9

[ 1261734-23-9 ]

2-Chloro-4-(difluoromethoxy)benzo[d]thiazole

Similarity: 0.91