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[ CAS No. 98-29-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 98-29-3
Chemical Structure| 98-29-3
Structure of 98-29-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 98-29-3 ]

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Product Details of [ 98-29-3 ]

CAS No. :98-29-3 MDL No. :MFCD00002201
Formula : C10H14O2 Boiling Point : -
Linear Structure Formula :(HO)2C6H3(C(CH3)3) InChI Key :XESZUVZBAMCAEJ-UHFFFAOYSA-N
M.W : 166.22 Pubchem ID :7381
Synonyms :
Chemical Name :4-(tert-Butyl)benzene-1,2-diol

Calculated chemistry of [ 98-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.76
TPSA : 40.46 ?2

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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.228 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.109 mg/ml ; 0.000658 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.591 mg/ml ; 0.00356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 98-29-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P202-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P391-P405-P501 UN#:3077
Hazard Statements:H302-H318-H351-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 98-29-3 ]

* 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 [ 98-29-3 ]

[ 98-29-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 98-29-3 ]
  • [ 16657-10-6 ]
  • [ 104-15-4 ]
  • [ 16657-07-1 ]
YieldReaction ConditionsOperation in experiment
In toluene; Stage A: 4-bromo-3H-indene 30 g of 4-bromo-1-indanol is dissolved in 720 ml of toluene, 27 g of paratoluene sulphonic acid is added, then 0.93 g of 4-tertbutylcatechol is added. The mixture is taken to reflux for one hour. After cooling to 20 C., the organic phase is washed with 25 ml of N sodium hydroxide, dried and concentrated to dryness, and the residue is chromatographed on silica, eluding with a hexane-difluoro dichloro ethane mixture (95-5), and 24.6 g of expected product is isolated. Aromatic 1544 cm-1
  • 2
  • [ 51792-34-8 ]
  • [ 98-29-3 ]
  • 6-(tert-butyl)benzo[b]thieno[3,4-e][1,4]dioxine [ No CAS ]
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