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[ CAS No. 100306-34-1 ] {[proInfo.proName]}

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Chemical Structure| 100306-34-1
Chemical Structure| 100306-34-1
Structure of 100306-34-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 100306-34-1 ]

CAS No. :100306-34-1 MDL No. :MFCD00013309
Formula : C9H11ClO Boiling Point : -
Linear Structure Formula :HO(C6H5)CHCH2CH2Cl InChI Key :JZFUHAGLMZWKTF-VIFPVBQESA-N
M.W : 170.64 Pubchem ID :2777894
Synonyms :

Calculated chemistry of [ 100306-34-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.98
TPSA : 20.23 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.718 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.45 mg/ml ; 0.00847 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0875 mg/ml ; 0.000513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 100306-34-1 ]

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 [ 100306-34-1 ]

* 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 [ 100306-34-1 ]
  • Downstream synthetic route of [ 100306-34-1 ]

[ 100306-34-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100306-34-1 ]
  • [ 82248-59-7 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 13, p. 2916 - 2920
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