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[ CAS No. 127-06-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 127-06-0
Chemical Structure| 127-06-0
Structure of 127-06-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127-06-0 ]

Related Doc. of [ 127-06-0 ]

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Product Citations

Product Details of [ 127-06-0 ]

CAS No. :127-06-0 MDL No. :MFCD00002118
Formula : C3H7NO Boiling Point : No data available
Linear Structure Formula :CH3(CNOH)CH3 InChI Key :PXAJQJMDEXJWFB-UHFFFAOYSA-N
M.W : 73.09 Pubchem ID :67180
Synonyms :

Calculated chemistry of [ 127-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.95
TPSA : 32.59 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 31.3 mg/ml ; 0.428 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 31.9 mg/ml ; 0.436 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 67.3 mg/ml ; 0.92 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 127-06-0 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P201-P202-P210-P240-P241-P261-P272-P280-P302+P352+P312-P305+P351+P338-P310-P308+P313-P333+P313-P363-P370+P378-P405-P501 UN#:1325
Hazard Statements:H228-H312-H317-H318-H351 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 127-06-0 ]

* 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 [ 127-06-0 ]

[ 127-06-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 100-44-7 ]
  • [ 74-88-4 ]
  • [ 127-06-0 ]
  • [ 21869-55-6 ]
  • 2
  • [ 38469-84-0 ]
  • [ 127-06-0 ]
  • 5-methoxy-2-[[(1-methylethylidene)amino]oxy]benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; a. 5-Methoxy-2-[[(1-methylethylidene)amino]oxy]benzonitrile In 400 ml of DMF was dissolved acetone oxime (34.5 g) followed by potassium t-butoxide (51 g). After this mixture had stirred for 30 minutes, <strong>[38469-84-0]5-methoxy-2-nitro-benzonitrile</strong> (70 g) was added. After stirring overnight, the reaction was diluted with ether (~4 L) and filtered. The filtrate was washed with ethyl acetate and combined organics were washed with water (3*1.5 L), dried (MgSO4) and concentrated in vacuo. Preparative liquid chromatography (silica gel) eluding with 4:1 heptane/EtOAc yielded the expected product (10 g).
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