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[ CAS No. 879-18-5 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 879-18-5
Chemical Structure| 879-18-5
Structure of 879-18-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 879-18-5 ]

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Product Citations

Product Details of [ 879-18-5 ]

CAS No. :879-18-5 MDL No. :MFCD00004002
Formula : C11H7ClO Boiling Point : -
Linear Structure Formula :C10H7C(O)Cl InChI Key :NSNPSJGHTQIXDO-UHFFFAOYSA-N
M.W : 190.63 Pubchem ID :70146
Synonyms :

Calculated chemistry of [ 879-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.13
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.1
Solubility : 0.0153 mg/ml ; 0.0000803 mol/l
Class : Moderately soluble
Log S (Ali) : -4.14
Solubility : 0.0137 mg/ml ; 0.0000719 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00437 mg/ml ; 0.0000229 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.03

Safety of [ 879-18-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 879-18-5 ]

* 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 [ 879-18-5 ]

[ 879-18-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 88088-95-3 ]
  • [ 879-18-5 ]
  • 2,2,2-Tris-benzotriazol-1-yl-1-naphthalen-2-yl-ethanone [ No CAS ]
  • 2
  • [ 6414-69-3 ]
  • [ 879-18-5 ]
  • [ 73931-66-5 ]
  • 3
  • [ 718632-46-3 ]
  • [ 879-18-5 ]
  • C26H30N4O5 [ No CAS ]
  • 4
  • [ 271-34-1 ]
  • [ 879-18-5 ]
  • [ 1338925-22-6 ]
YieldReaction ConditionsOperation in experiment
11% With aluminum (III) chloride; In dichloromethane; at 20℃; for 16h;Inert atmosphere; To a solution of aluminum chloride (0.79 g, 5.93 mmol) in 50 mL CH2Cl2 was added 1-naphthoyl chloride (1.13 g, 5.93 mmol) in 10 mL CH2Cl2 at ambient temperature. After 10 min, intermediate 38 (0.70 g, 5.93 mmol) was added and the mixture was stirred for 16 h at ambient temperature. Hereafter, MeOH was added dropwise, followed by NaOH (2 N). The resulting mixture was extracted with CH2Cl2 ( × 2). The combined organic fractions were concentrated in vacuo and purified by flash column chromatography (CH2Cl2/MeOH/NH4OH, 960:37.5:2.5), giving pure 41 (0.17 g, 11% yield). 1H NMR (400 MHz, CDCl3) δ 11.15 (br s, 1H), 9.81 (d, J = 0.9 Hz, 1H), 8.45 (d, J = 5.8 Hz, 1H), 8.24-8.18 (m, 1H), 7.96 (d, J = 8.3 Hz, 1H), 7.89 (dd, J = 7.2, 2.1 Hz, 1H), 7.72 (dd, J = 7.0, 1.0 Hz, 1H), 7.64 (s, 1H), 7.55-7.40 (m, 4H).
  • 5
  • [ 7579-20-6 ]
  • [ 879-18-5 ]
  • [ 870970-73-3 ]
  • 6
  • [ 879-18-5 ]
  • [ 436-77-1 ]
  • 7-O-(1-naphthoyl) fangchinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With dmap; In dichloromethane; at 0 - 20℃;Inert atmosphere; General procedure: Acyl chloride (0.18 mmol, 1.1 eq) was added at 0 C to a solution of <strong>[436-77-1]fangchinoline</strong> (100 mg, 0.16 mmol) and DMAP (0.032 mmol, 0.2eq) in 2 mL dry CH2Cl2 under argon and stirred for 2-4 h. The reaction mixture was quenched with a saturated aqueous solution of sodium bicarbonate and extracted three times with CH2Cl2. The combined organic phase was dried over anhydrous magnesium sulfate before vacuum suction filtration. The removal of the solventin vacuo afforded the crude product, which was chromatographied on silica gel (CH2Cl2/MeOH, 50/1 v/v, 0.1% TEA) to provide the pureproduct 1a-1e, 2a-2g, 3a-3e and 4a-4h.
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