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[ CAS No. 629-72-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 629-72-1
Chemical Structure| 629-72-1
Chemical Structure| 629-72-1
Structure of 629-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 629-72-1 ]

CAS No. :629-72-1 MDL No. :MFCD00000229
Formula : C15H31Br Boiling Point : -
Linear Structure Formula :- InChI Key :JKOTZBXSNOGCIF-UHFFFAOYSA-N
M.W : 291.31 Pubchem ID :12394
Synonyms :

Calculated chemistry of [ 629-72-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 13
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.09
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) : -1.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.7
Log Po/w (XLOGP3) : 8.68
Log Po/w (WLOGP) : 6.47
Log Po/w (MLOGP) : 5.65
Log Po/w (SILICOS-IT) : 6.37
Consensus Log Po/w : 6.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.26
Solubility : 0.000161 mg/ml ; 0.000000554 mol/l
Class : Poorly soluble
Log S (Ali) : -8.56
Solubility : 0.000000805 mg/ml ; 0.0000000028 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.78
Solubility : 0.0000485 mg/ml ; 0.000000166 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.09

Safety of [ 629-72-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 629-72-1 ]

* 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 [ 629-72-1 ]
  • Downstream synthetic route of [ 629-72-1 ]

[ 629-72-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 629-72-1 ]
  • [ 119269-24-8 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 299 - 306
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