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[ CAS No. 18531-99-2 ] {[proInfo.proName]}

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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+
Chemical Structure| 18531-99-2
Chemical Structure| 18531-99-2
Structure of 18531-99-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18531-99-2 ]

CAS No. :18531-99-2 MDL No. :MFCD00004068
Formula : C20H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PPTXVXKCQZKFBN-UHFFFAOYSA-N
M.W : 286.32 Pubchem ID :11762
Synonyms :
(S)-1,1'-Bi-2,2'-naphthol;S-(-)-2,2'-Dihydroxy-1,1'-binaphthyl;(S)-(-)-1,1'-Bi-2-naphthol

Calculated chemistry of [ 18531-99-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 90.94
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 5.34
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 4.6
Consensus Log Po/w : 4.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.59
Solubility : 0.000743 mg/ml ; 0.00000259 mol/l
Class : Moderately soluble
Log S (Ali) : -5.94
Solubility : 0.000327 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.11
Solubility : 0.0000222 mg/ml ; 0.0000000776 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 18531-99-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310+P330-P302+P352-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18531-99-2 ]

* 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 [ 18531-99-2 ]
  • Downstream synthetic route of [ 18531-99-2 ]

[ 18531-99-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 18531-99-2 ]
  • [ 107-30-2 ]
  • [ 173831-50-0 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 24, p. 12671 - 12680
[2] Journal of Materials Chemistry B, 2018, vol. 6, # 27, p. 4413 - 4416
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