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[ CAS No. 1570-64-5 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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| 1570-64-5
Chemical Structure| 1570-64-5
Structure of 1570-64-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1570-64-5 ]

CAS No. :1570-64-5 MDL No. :MFCD00002321
Formula : C7H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :RHPUJHQBPORFGV-UHFFFAOYSA-N
M.W : 142.58 Pubchem ID :14855
Synonyms :

Calculated chemistry of [ 1570-64-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.44
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.153 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.196 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.226 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1570-64-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P264-P271-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P391-P403+P233-P405-P501 UN#:3437
Hazard Statements:H303+H313-H314-H331-H400 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1570-64-5 ]

* 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 [ 1570-64-5 ]

[ 1570-64-5 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
60% With N,N,N,N,N,N-hexamethylphosphoric triamide; formaldehyd; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; toluene; at 4 - 20℃; for 52.0h;Heating / reflux; To the solution of ETHYLMAGNESIUM bromide (400 mL, 1.0 M in THF) was added 4- CHLORO-2-METHYLPHENOL (57 g, 0.4 mol) in 75 mL toluene slowly at 4 C. To the above solution was added tetramethylethylenediamine (45g, 0.39 mol) followed by adding PARAFORMALDEHYDE (30 g) then HMPA (72.1g, 0.4 mol) at room temperature. The reaction mixture was REFLUXED 4 hours then stirred at room temperature for 48 hours. The reaction mixture was quenched with 50% HCI (450 ml). The aqueous solution was extracted with ethyl acetate (4X250ML). Combined organic solution was washed with brine, dried over MGS04 and concentrated under vacuum. Concentrated residue was chromatographed on silica gel (5% ethyl acetate in hexane) to give 40.8 g (60%) OIL. 1H NMR (400 MHz, CECI3) 8 2. 25 (s, 3H), 7.36 (m, 2H), 9.8 (s, 1 H), 11.16 (s, 1 H).
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  • C27H40Cl2O2P2 [ No CAS ]
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  • [ 1123-63-3 ]
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