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[ CAS No. 629-73-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 629-73-2
Chemical Structure| 629-73-2
Chemical Structure| 629-73-2
Structure of 629-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 629-73-2 ]

CAS No. :629-73-2 MDL No. :MFCD00008991
Formula : C16H32 Boiling Point : -
Linear Structure Formula :CH2CH(CH2)13CH3 InChI Key :GQEZCXVZFLOKMC-UHFFFAOYSA-N
M.W : 224.43 Pubchem ID :12395
Synonyms :

Calculated chemistry of [ 629-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 13
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.55
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.61
Log Po/w (XLOGP3) : 8.95
Log Po/w (WLOGP) : 6.26
Log Po/w (MLOGP) : 6.29
Log Po/w (SILICOS-IT) : 6.2
Consensus Log Po/w : 6.46

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.01
Solubility : 0.000218 mg/ml ; 0.000000973 mol/l
Class : Poorly soluble
Log S (Ali) : -8.84
Solubility : 0.000000325 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.98
Solubility : 0.000233 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.6

Safety of [ 629-73-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P331-P301+P310-P405 UN#:3082
Hazard Statements:H304-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 629-73-2 ]

* 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 [ 629-73-2 ]
  • Downstream synthetic route of [ 629-73-2 ]

[ 629-73-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 629-73-2 ]
  • [ 112-71-0 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 18, p. 5971 - 5978
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