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

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

Calculated chemistry of [ 98-29-3 ]

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 Ų

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:
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.

  • Upstream synthesis route of [ 98-29-3 ]
  • Downstream synthetic route of [ 98-29-3 ]

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

  • 1
  • [ 504-29-0 ]
  • [ 98-29-3 ]
  • [ 140-88-5 ]
  • [ 103041-38-9 ]
  • [ 5439-14-5 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1358
  • 2
  • [ 98-29-3 ]
  • [ 16657-10-6 ]
  • [ 104-15-4 ]
  • [ 16657-07-1 ]
Reference: [1] Patent: US5180741, 1993, A,
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