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[ CAS No. 629-04-9 ] {[proInfo.proName]}

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Chemical Structure| 629-04-9
Chemical Structure| 629-04-9
Structure of 629-04-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 629-04-9 ]

CAS No. :629-04-9 MDL No. :MFCD00000273
Formula : C7H15Br Boiling Point : -
Linear Structure Formula :CH3(CH2)6Br InChI Key :LSXKDWGTSHCFPP-UHFFFAOYSA-N
M.W : 179.10 Pubchem ID :12369
Synonyms :

Calculated chemistry of [ 629-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.63
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0769 mg/ml ; 0.000429 mol/l
Class : Soluble
Log S (Ali) : -4.08
Solubility : 0.015 mg/ml ; 0.000084 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0509 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.26

Safety of [ 629-04-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P280 UN#:1993
Hazard Statements:H225-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 629-04-9 ]

* 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.

  • Downstream synthetic route of [ 629-04-9 ]

[ 629-04-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 629-04-9 ]
  • [ 53463-68-6 ]
  • [ 1454-85-9 ]
  • 2
  • [ 629-04-9 ]
  • [ 67442-07-3 ]
  • [ 41055-93-0 ]
YieldReaction ConditionsOperation in experiment
74% 0.134 g Magnesium (5.54 mmol) and THF (5.5 ml) were stirred under an argon atmosphere.0.87 ml 1-Bromoheptane (4.85 mmol) was added and the reaction vessel was flushed with argon. The reaction was stirred for 1 h at room temperature and afterwards added to a solution of N-methoxy-N-methylchloroacetamide (0.500 g, 3.69 mmol) in toluene (5 ml) and THF (10 ml) at 0°C. The mixture was stirred at room temperature for 1.5 h. To this solution was added cold 2M HCl (5 ml) and the layers were separated. The aqueous phase was extracted with n-hexane (3x50ml). The combined organic layers were washed with Brine solution (3x50ml), dried over anhydrous MgSO4 and filtered. The solvent was evaporated and the product was purified by column chromatography on silica gel using hexane/ethyl acetate (9:1). The product was obtained as a yellow oil (m = 0.480 g, 74 percent). Rf = 0.65 (hexane/ethyl acetate 9:1). 1H-NMR (CDCl3 400.13 MHz) delta (ppm): 0.87 (m, 3H, -CH3), 1.23-1.32 (m, 8H, (-CH2)4), 1.61 (m, 2H, -CH2-CH2-CO), 2.57 (m, 2H, -CH2-CH2-CO), 4:06 (s, 2H, - CH2-Cl). 13C-NMR (CDCl3 100.26 MHz) delta (ppm): 14.1 (-CH3), 22.7, 23.7, 29.1, 29.2, 31.7, 39.8 (6 x CH2), 48.3 (-CH2-Cl), 202.9 (=CO).
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