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[ CAS No. 636-72-6 ] {[proInfo.proName]}

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Chemical Structure| 636-72-6
Chemical Structure| 636-72-6
Structure of 636-72-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 636-72-6 ]

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Product Details of [ 636-72-6 ]

CAS No. :636-72-6 MDL No. :MFCD00005454
Formula : C5H6OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZPHGMBGIFODUMF-UHFFFAOYSA-N
M.W : 114.17 Pubchem ID :69467
Synonyms :
Chemical Name :Thiophen-2-ylmethanol

Calculated chemistry of [ 636-72-6 ]      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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.87
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) : -1.56
Solubility : 3.16 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 3.85 mg/ml ; 0.0337 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 : 1.68

Safety of [ 636-72-6 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 636-72-6 ]

* 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 [ 636-72-6 ]

[ 636-72-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 636-72-6 ]
  • [ 135112-28-6 ]
  • [ 98-68-0 ]
  • [ 160885-98-3 ]
  • N-(2-thienylmethyl)-N-(4-methoxybenzenesulfonyl)-L-norvalinyl-L-valinol [ No CAS ]
  • 2
  • [ 636-72-6 ]
  • [ 23784-96-5 ]
  • 3
  • [ 636-72-6 ]
  • [ 338454-45-8 ]
YieldReaction ConditionsOperation in experiment
36% 2-Hydroxymethyl-thiophene (2.28 g; 20 mmol) is dissolved in tetrahydrofuran (40 ml, dried over a molecular sieve) and the solution is cooled to -78 C. while gassing with argon. A 1.6 M n-butyllithium solution in n-hexane (25 ml; 40 mmol) is slowly added dropwise. The reaction mixture is then allowed to warm to -30 C. and cooled again to -78 C., and a solution of trimethyl borate (6.69 ml; 60 mmol) in tetrahydrofuran (20 ml) is added dropwise in the course of 15 minutes at between -78 and -70 C. After stirring at -78 C. for 2 hours, the mixture is allowed to warm to room temperature and is poured on to water (50 ml), the pH is brought to 3 by addition of a 2 N aqueous hydrochloric acid solution (28 ml), the mixture is extracted with diethyl ether and the extract is washed with a saturated aqueous sodium chloride solution, dried with sodium sulphate, filtered with suction and concentrated. [00267] Yield: 1.1 g (36%) (5-hydroxymethyl-thiophen-2-yl)-boron acid as a brown oil. [00268] MS: 158 (M)
  • 4
  • [ 1626-24-0 ]
  • [ 636-72-6 ]
  • [ 170307-12-7 ]
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