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[ CAS No. 71637-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 71637-34-8
Chemical Structure| 71637-34-8
Structure of 71637-34-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 71637-34-8 ]

CAS No. :71637-34-8 MDL No. :MFCD00014534
Formula : C5H6OS Boiling Point : No data available
Linear Structure Formula :SC4H3(CH2OH) InChI Key :BOWIFWCBNWWZOG-UHFFFAOYSA-N
M.W : 114.17 Pubchem ID :123570
Synonyms :
Chemical Name :Thiophen-3-ylmethanol

Calculated chemistry of [ 71637-34-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.45
TPSA : 48.47 ?2

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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 3.92 mg/ml ; 0.0344 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 5.51 mg/ml ; 0.0483 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 4.15 mg/ml ; 0.0364 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 71637-34-8 ]

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

Application In Synthesis of [ 71637-34-8 ]

* 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 [ 71637-34-8 ]

[ 71637-34-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 71637-34-8 ]
  • [ 201230-82-2 ]
  • [ 6964-21-2 ]
  • [ 616-44-4 ]
  • 2
  • [ 18791-78-1 ]
  • [ 71637-34-8 ]
YieldReaction ConditionsOperation in experiment
50% With hydrogen; sodium acetate; palladium dichloride; In methanol; at 35℃; under 760.051 Torr; for 12h; Typical procedures: 6-bromonicotinaldehyde (930 mg, 5.0 mmol), NaOAc (820 mg, 10.0 mmol), MeOH (30 mL), and PdCl2 (45 mg) were mixed in a glass bottle capped with a balloon filled with hydrogen. After stirred at 35 C for 4 h, the mixture was filtered and washed with MeOH. The solvent was removed and the residue was dissolved in water, neutralized with solid NaHCO3, and extracted with ethyl acetate. The organic phase was dried over anhyd Na2SO4, and then filtered. The solvent was removed and the residue was subjected to chromatography to yield pyridin-3-ylmethanol (428 mg, 78%).
  • 3
  • [ 71637-34-8 ]
  • [ 27757-86-4 ]
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