Home Cart 0 Sign in  
X

[ CAS No. 19975-56-5 ] {[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+
3d Animation Molecule Structure of 19975-56-5
Chemical Structure| 19975-56-5
Chemical Structure| 19975-56-5
Structure of 19975-56-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 19975-56-5 ]

Related Doc. of [ 19975-56-5 ]

Alternatived Products of [ 19975-56-5 ]

Product Details of [ 19975-56-5 ]

CAS No. :19975-56-5 MDL No. :MFCD00005312
Formula : C4H7NS2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFGRBBWYHIYNIB-UHFFFAOYSA-N
M.W : 133.24 Pubchem ID :88324
Synonyms :
Chemical Name :2-(Methylthio)-4,5-dihydrothiazole

Calculated chemistry of [ 19975-56-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.42
TPSA : 62.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.41
Solubility : 5.23 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (Ali) : -2.2
Solubility : 0.838 mg/ml ; 0.00629 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 6.41 mg/ml ; 0.0481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.3

Safety of [ 19975-56-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:3334
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19975-56-5 ]

* 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 [ 19975-56-5 ]
  • Downstream synthetic route of [ 19975-56-5 ]

[ 19975-56-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 134469-06-0 ]
  • [ 74-88-4 ]
  • [ 19975-56-5 ]
YieldReaction ConditionsOperation in experiment
63% for 3 h; Reflux 2-thiazole thio-ketone 2g (0.0168mol) dissolved in 20 ml of the acetonitrile, add iodomethane 1.04 ml (0.0168mol), heating reflow 3h, cooling, filtering the white solid obtained, be poured into a saturated potassium carbonate solution is 20 ml to be oily in, the methylene chloride extraction, drying, steaming dry to obtain colourless liquid 1.4g, yield 63percent.
Reference: [1] Synthetic Communications, 2006, vol. 36, # 22, p. 3339 - 3343
[2] Patent: CN105481846, 2016, A, . Location in patent: Paragraph 0006; 0007
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 3335,3338
[4] Journal of Organic Chemistry, 1961, vol. 26, p. 85 - 88
[5] Helvetica Chimica Acta, 1978, vol. 61, p. 3143 - 3148
[6] Chemische Berichte, 1980, vol. 113, # 11, p. 3405 - 3415
[7] Patent: WO2018/49068, 2018, A1, . Location in patent: Paragraph 0506
  • 2
  • [ 96-53-7 ]
  • [ 74-88-4 ]
  • [ 19975-56-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # SUPPL. 1, p. E216-E221
[2] Journal of Heterocyclic Chemistry, 1973, vol. 10, # 5, p. 791 - 794
[3] Journal of Heterocyclic Chemistry, 1976, vol. 13, # 5, p. 977 - 979
  • 3
  • [ 134469-06-0 ]
  • [ 420-37-1 ]
  • [ 19975-56-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 17, p. 4539 - 4544
  • 4
  • [ 23546-72-7 ]
  • [ 19975-56-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1969, vol. 311, p. 549 - 562
  • 5
  • [ 67-56-1 ]
  • [ 96-53-7 ]
  • [ 19975-56-5 ]
Reference: [1] Heterocycles, 2010, vol. 81, # 2, p. 413 - 420
  • 6
  • [ 35317-02-3 ]
  • [ 74-88-4 ]
  • [ 19975-56-5 ]
Reference: [1] Tetrahedron Letters, 1972, p. 2743 - 2746
  • 7
  • [ 56158-48-6 ]
  • [ 19975-56-5 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 85 - 88
Recommend Products
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 19975-56-5 ]

Tebipenem Pivoxil Related Intermediates

Chemical Structure| 91-00-9

[ 91-00-9 ]

Diphenylmethanamine

Chemical Structure| 54881-13-9

[ 54881-13-9 ]

1-Benzylazetidin-3-ol

Chemical Structure| 179337-57-6

[ 179337-57-6 ]

1-(4,5-Dihydrothiazol-2-yl)azetidine-3-thiol hydrochloride

Chemical Structure| 18621-17-5

[ 18621-17-5 ]

1-Benzhydrylazetidin-3-ol

Chemical Structure| 161715-21-5

[ 161715-21-5 ]

Tebipenem

Related Functional Groups of
[ 19975-56-5 ]

Sulfides

Chemical Structure| 10191-60-3

[ 10191-60-3 ]

Dimethyl N-Cyanodithioiminocarbonate

Similarity: 0.55

Related Parent Nucleus of
[ 19975-56-5 ]

Thiazoles

Chemical Structure| 96-53-7

[ 96-53-7 ]

4,5-Dihydrothiazole-2-thiol

Similarity: 0.97

Chemical Structure| 2346-00-1

[ 2346-00-1 ]

2-Methyl-4,5-dihydrothiazole

Similarity: 0.61