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[ CAS No. 136370-19-9 ] {[proInfo.proName]}

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Chemical Structure| 136370-19-9
Chemical Structure| 136370-19-9
Structure of 136370-19-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136370-19-9 ]

CAS No. :136370-19-9 MDL No. :MFCD04039169
Formula : C13H21BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UHRONCCLURKEKO-UHFFFAOYSA-N
M.W : 236.12 Pubchem ID :4339184
Synonyms :

Calculated chemistry of [ 136370-19-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.6
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.106 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (Ali) : -4.4
Solubility : 0.00933 mg/ml ; 0.0000395 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0332 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.37

Safety of [ 136370-19-9 ]

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

Application In Synthesis of [ 136370-19-9 ]

* 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 [ 136370-19-9 ]
  • Downstream synthetic route of [ 136370-19-9 ]

[ 136370-19-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 123732-04-7 ]
  • [ 136370-19-9 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 2003, vol. 391, p. 41 - 56
[2] Journal of Chemical Research, 2009, # 12, p. 732 - 736
[3] Journal of Chemical Research, 2010, # 1, p. 34 - 38
  • 2
  • [ 123732-04-7 ]
  • [ 136370-19-9 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2003, vol. 399, p. 93 - 114
[2] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2001, vol. 369, p. 17 - 35
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