Home Cart 0 Sign in  
X

[ CAS No. 78071-30-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 78071-30-4
Chemical Structure| 78071-30-4
Chemical Structure| 78071-30-4
Structure of 78071-30-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 78071-30-4 ]

Related Doc. of [ 78071-30-4 ]

Alternatived Products of [ 78071-30-4 ]

Product Details of [ 78071-30-4 ]

CAS No. :78071-30-4 MDL No. :MFCD02257717
Formula : C6H6O2S Boiling Point : -
Linear Structure Formula :- InChI Key :LRFIHWGUGBXFEC-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :12993673
Synonyms :

Calculated chemistry of [ 78071-30-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.24
TPSA : 65.54 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.4 mg/ml ; 0.00988 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.478 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 5.63 mg/ml ; 0.0396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 78071-30-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 78071-30-4 ]

* 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 [ 78071-30-4 ]
  • Downstream synthetic route of [ 78071-30-4 ]

[ 78071-30-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 30318-99-1 ]
  • [ 124-38-9 ]
  • [ 78071-30-4 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5 h;
Stage #2: at -78℃; for 0.5 h;
To a stirred solution of 3-bromo-4-methylthiophene (2.7 g, 15.6 mmol) in THF (35 mL) was added n-BuLi (1.6 M in hexane, 14.6 mL, 23.3 mmol) at -78 °C dropwise over a period of 15 min and the mixture was stirred at -78 °C for 30 min. The C02 (gaseous) was passed through the reaction mixture for 10 min and the mixture was stirred at the same temperature for 20 min. Thereafter, the reaction mixture was warmed to 0 °C, quenched with aqueous 1 M NaOH (60 mL) and washed with EtOAc (2 x 50 mL). The aqueous layer was acidified to pH ~ 5 and extracted with DCM (2 x 50 mL). The combined organic layers were washed with water (100 mL), brine (100 mL), dried over anhydrous Na2S04 and concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, 8percent MeOH/DCM as eluent) to provide compound A56-1 (1.5 g^ 70percent) as a white solid
Reference: [1] Patent: WO2015/129926, 2015, A1, . Location in patent: Page/Page column 78
  • 2
  • [ 73229-39-7 ]
  • [ 78071-30-4 ]
Reference: [1] Patent: US5420333, 1995, A,
  • 3
  • [ 43088-42-2 ]
  • [ 78071-30-4 ]
Reference: [1] Patent: WO2014/182950, 2014, A1,
  • 4
  • [ 16494-41-0 ]
  • [ 78071-30-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1937, vol. 532, p. 236,248
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 78071-30-4 ]

Carboxylic Acids

Chemical Structure| 88-13-1

[ 88-13-1 ]

Thiophene-3-carboxylic acid

Similarity: 0.93

Chemical Structure| 6964-21-2

[ 6964-21-2 ]

3-Thiopheneacetic acid

Similarity: 0.83

Chemical Structure| 190723-12-7

[ 190723-12-7 ]

2,5-Dibromothiophene-3,4-dicarboxylic acid

Similarity: 0.73

Chemical Structure| 36157-42-3

[ 36157-42-3 ]

5-Chlorothiophene-3-carboxylic acid

Similarity: 0.73

Chemical Structure| 1918-78-1

[ 1918-78-1 ]

2-Methylthiophene-3-carboxylic acid

Similarity: 0.73