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[ CAS No. 928-51-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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+
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Chemical Structure| 928-51-8
Chemical Structure| 928-51-8
Structure of 928-51-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 928-51-8 ]

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Product Citations

Product Details of [ 928-51-8 ]

CAS No. :928-51-8 MDL No. :MFCD00002967
Formula : C4H9ClO Boiling Point : -
Linear Structure Formula :Cl(CH2)4OH InChI Key :HXHGULXINZUGJX-UHFFFAOYSA-N
M.W : 108.57 Pubchem ID :13569
Synonyms :
Chemical Name :4-Chlorobutan-1-ol

Calculated chemistry of [ 928-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.3
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.85
Solubility : 15.3 mg/ml ; 0.141 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 15.1 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 3.64 mg/ml ; 0.0335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 928-51-8 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P233-P234-P240-P241-P242-P243-P261-P264-P270-P271-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P390-P403+P233-P403+P235-P405-P406-P501 UN#:2924
Hazard Statements:H226-H290-H302-H314-H335-H351 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 928-51-8 ]

* 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 [ 928-51-8 ]

[ 928-51-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 928-51-8 ]
  • [ 14437-03-7 ]
  • 4-chlorobutyl tosylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% at 100℃; for 0.333333h;Sealed tube; Microwave irradiation; General procedure: The 4-substituted methyl (phenylsulfonyl)carbamate was dissolved in the chosen alcohol (2 mL) in a microwave vial, which was closed using an aluminum open-top seal with PTFE-faced septum. The reaction mixture was heated under microwave irradiation at 100-120 oC for 20-60 min. The crude reaction mixture was concentrated under reduced pressure and the residue was purified using silica gel column chromatography to yield the desired (aryl)carbamate.
  • 2
  • [ 5521-61-9 ]
  • [ 928-51-8 ]
  • C10H13ClN2O2 [ No CAS ]
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