Home Cart 0 Sign in  

[ CAS No. 42182-65-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 42182-65-0
Chemical Structure| 42182-65-0
Structure of 42182-65-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 42182-65-0 ]

Related Doc. of [ 42182-65-0 ]

Alternatived Products of [ 42182-65-0 ]

Product Details of [ 42182-65-0 ]

CAS No. :42182-65-0 MDL No. :MFCD06660504
Formula : C8H8N2S Boiling Point : -
Linear Structure Formula :- InChI Key :VLBUERZRFSORRZ-UHFFFAOYSA-N
M.W : 164.23 Pubchem ID :350414
Synonyms :

Calculated chemistry of [ 42182-65-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.29
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.757 mg/ml ; 0.00461 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.51 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.162 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 42182-65-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42182-65-0 ]

* 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 [ 42182-65-0 ]
  • Downstream synthetic route of [ 42182-65-0 ]

[ 42182-65-0 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 1129-05-1 ]
  • [ 42182-65-0 ]
YieldReaction ConditionsOperation in experiment
93% With ammonium formate; zinc In methanol for 2 h; Reflux Benzothiazole-2- formaldehyde oxime (1·78 g, 10 mmol), zinc powder (0. 98 g, 15 mmol), ammonium formate (1.26 g, 20 mmol) were placed in a round bottom flask, 100 ml of methanol was added, and the reaction was refluxed for 2 hours, the reaction was stopped, poured into water, and extracted with ethyl acetate, the organic phases were combined, dried, and purified by column chromatography to give a solid powder, yield 93percent.
Reference: [1] Patent: CN108530438, 2018, A, . Location in patent: Paragraph 0022; 0024
  • 2
  • [ 1028436-75-0 ]
  • [ 42182-65-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 6, p. 3032 - 3038
  • 3
  • [ 137-07-5 ]
  • [ 42182-65-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 3630 - 3634[2] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3703
[3] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
[4] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
  • 4
  • [ 29182-42-1 ]
  • [ 42182-65-0 ]
Reference: [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
  • 5
  • [ 29389-34-2 ]
  • [ 42182-65-0 ]
Reference: [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
  • 6
  • [ 29169-60-6 ]
  • [ 42182-65-0 ]
Reference: [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
  • 7
  • [ 202992-18-5 ]
  • [ 42182-65-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 23, p. 7325 - 7336
  • 8
  • [ 29182-25-0 ]
  • [ 42182-65-0 ]
Reference: [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
  • 9
  • [ 6639-57-2 ]
  • [ 42182-65-0 ]
Reference: [1] Patent: CN108530438, 2018, A,
  • 10
  • [ 22918-12-3 ]
  • [ 42182-65-0 ]
Reference: [1] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3703,3706; engl. Ausg. S. 3630, 3633
[2] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 3630 - 3634[3] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3703
  • 11
  • [ 106086-78-6 ]
  • [ 42182-65-0 ]
Reference: [1] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1953, vol. 19, p. 165[2] Chem. Zentralbl., 1956 I 3299,
[3] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1953, vol. 19, p. 165[4] Chem. Zentralbl., 1956 I 3299,
  • 12
  • [ 42182-64-9 ]
  • [ 42182-65-0 ]
Reference: [1] Gazzetta Chimica Italiana, 1973, vol. 103, p. 13 - 29
  • 13
  • [ 95-16-9 ]
  • [ 42182-65-0 ]
Reference: [1] Gazzetta Chimica Italiana, 1973, vol. 103, p. 13 - 29
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 42182-65-0 ]

Amines

Chemical Structure| 29198-41-2

[ 29198-41-2 ]

Benzo[d]thiazol-2-ylmethanamine hydrochloride

Similarity: 0.98

Chemical Structure| 17681-30-0

[ 17681-30-0 ]

1-(Benzo[d]thiazol-2-yl)-N-methylmethanamine

Similarity: 0.95

Chemical Structure| 933738-03-5

[ 933738-03-5 ]

(5-Chlorobenzo[d]thiazol-2-yl)methanamine

Similarity: 0.90

Chemical Structure| 1176714-51-4

[ 1176714-51-4 ]

(6-Bromobenzo[d]thiazol-2-yl)methanamine

Similarity: 0.90

Chemical Structure| 1176775-02-2

[ 1176775-02-2 ]

2-(Aminomethyl)benzo[d]thiazol-6-ol

Similarity: 0.88

Related Parent Nucleus of
[ 42182-65-0 ]

Benzothiazoles

Chemical Structure| 29198-41-2

[ 29198-41-2 ]

Benzo[d]thiazol-2-ylmethanamine hydrochloride

Similarity: 0.98

Chemical Structure| 17681-30-0

[ 17681-30-0 ]

1-(Benzo[d]thiazol-2-yl)-N-methylmethanamine

Similarity: 0.95

Chemical Structure| 933738-03-5

[ 933738-03-5 ]

(5-Chlorobenzo[d]thiazol-2-yl)methanamine

Similarity: 0.90

Chemical Structure| 1176714-51-4

[ 1176714-51-4 ]

(6-Bromobenzo[d]thiazol-2-yl)methanamine

Similarity: 0.90

Chemical Structure| 120-75-2

[ 120-75-2 ]

2-Methylbenzothiazole

Similarity: 0.88