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[ CAS No. 5911-08-0 ] {[proInfo.proName]}

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Chemical Structure| 5911-08-0
Chemical Structure| 5911-08-0
Structure of 5911-08-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5911-08-0 ]

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Product Details of [ 5911-08-0 ]

CAS No. :5911-08-0 MDL No. :MFCD00001307
Formula : C4H7Cl Boiling Point : -
Linear Structure Formula :- InChI Key :ZVTQWXCKQTUVPY-UHFFFAOYSA-N
M.W : 90.55 Pubchem ID :80013
Synonyms :

Calculated chemistry of [ 5911-08-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.02
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.32
Solubility : 4.35 mg/ml ; 0.0481 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 6.12 mg/ml ; 0.0676 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 3.58 mg/ml ; 0.0395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 5911-08-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P235-P240-P241-P242-P243-P260-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 5911-08-0 ]

* 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 [ 5911-08-0 ]

[ 5911-08-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5911-08-0 ]
  • [ 436-77-1 ]
  • C40H44N2O7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Fangchinoline (1 g, 1.64 mmol) was addedto dimethylsulfoxide (5 mL), followed by the addition ofpotassium tert-butoxide (560 mg, 4.91 mmol) at 0 C. After the mixed solution was stirred for 0.5 brat room temperature, cyeloehloroethane (180 mg, 1.97 mmol) dissolyed in dimethylsulfoxide (2 mL) was added dropwise thereto. The reaction solution was heated up to 40 C. and stirred for 3 br. After the reaction was complete, water (50 mL) was added to the reaction solution at 0 C. and diehloromethane (10 mL*4) was used for extraetion. The organie phases were combined, washed with saturated salt solution, dried and rotayapped. The resulted produet BS-EC-400 was direetly used in the subsequent reaction without purilkation. LC-MS: retention time: 0.88 min (92.01%); mlz 665.0 [M÷H], 333.1 [12M÷H].[0222] ?H NMR (301 MHz, partial assignment of signals in CDC13) 62.38 (s, 3H, N-CH3), 2.70 (s, 3H, N?-CH3), 3.38 (s, 3H, 6?-OCH3), 3.70 (s, 3H, 6-OCH3), 3.90 (s, 3H, 12-OCH3), 6.00(m, 1H, 8?-H), 6.24 (m, 2H, H-benzene ring),6.46 (m, 2H, H-benzene ring), 6.86-7.00 (m, 3H, H-benzene ring), 7.11 (m, 1H, 13?-H), 7.36 (m, 1H, 14?-H).
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