[ CAS No. 37719-02-1 ] {[proInfo.proName]}

Name: 37719-02-1|2,2-Dimethyl-3-oxobutanenitrile|97%
Brand: Ambeed
SKU: A101269
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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+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Quality Control of [ 37719-02-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 37719-02-1 ]

SDS Specification

Alternatived Products of [ 37719-02-1 ]

Product Details of [ 37719-02-1 ]

CAS No. :	37719-02-1	MDL No. :	MFCD18827245
Formula :	C₆H₉NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWBVNZWGZJJONZ-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	12468309
Synonyms :

Calculated chemistry of [ 37719-02-1 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.65
TPSA :	40.86 Å²

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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	12.5 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	6.88 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	9.59 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Safety of [ 37719-02-1 ]

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3273
Hazard Statements:	H225-H301-H312-H315-H319-H332-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 37719-02-1 ]

* 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.

Upstream synthesis route of [ 37719-02-1 ]
Downstream synthetic route of [ 37719-02-1 ]

[ 37719-02-1 ] Synthesis Path-Upstream 1~8

1
[ 15344-36-2 ]
[ 37719-02-1 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1978, p. 1946 - 1962

2
[ 115-22-0 ]
[ 37719-02-1 ]

Reference： [1] Patent: WO2011/144585, 2011, A1,

3
[ 5950-19-6 ]
[ 13435-20-6 ]
[ 37719-02-1 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1978, p. 1946 - 1962

4
[ 2648-71-7 ]
[ 13435-20-6 ]
[ 37719-02-1 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1978, p. 1946 - 1962

5
[ 563-80-4 ]
[ 1189-71-5 ]
[ 37719-02-1 ]

Reference： [1] Synlett, 1997, # 12, p. 1432 - 1434

6
[ 41658-69-9 ]
[ 108-24-7 ]
[ 37719-02-1 ]

Reference： [1] Journal of Organometallic Chemistry, 1972, vol. 39, # 1, p. 29 - 38

7
[ 41658-69-9 ]
[ 75-05-8 ]
[ 37719-02-1 ]

Reference： [1] Journal of Organometallic Chemistry, 1974, vol. 71, p. 325 - 333

8
[ 4468-47-7 ]
[ 74-88-4 ]
[ 37719-02-1 ]

Reference： [1] Canadian Journal of Chemistry, 1973, vol. 51, p. 1378 - 1383

[ 37719-02-1 ] Synthesis Path-Downstream 1~35

1
[ 37719-02-1 ]
[ 100-16-3 ]
2,2-dimethyl-3-(4-nitro-phenylhydrazono)-butyronitrile [ No CAS ]

Reference： [1]Rendiconti - Istituto Lombardo Accademia di Scienze e Lettere, A: Scienze Matematiche, Fisiche, Chimiche e Geologiche,1938,vol. 71,p. 407,424

2
[ 15344-36-2 ]
[ 37719-02-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1978,p. 1946 - 1962

3
[ 5950-19-6 ]
[ 13435-20-6 ]
[ 37719-02-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1978,p. 1946 - 1962

4
[ 2648-71-7 ]
[ 13435-20-6 ]
[ 37719-02-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1978,p. 1946 - 1962

5
[ 41658-69-9 ]
[ 108-24-7 ]
[ 37719-02-1 ]

Reference： [1]Journal of Organometallic Chemistry,1972,vol. 39,p. 29 - 38

6
[ 41658-69-9 ]
[ 75-05-8 ]
[ 37719-02-1 ]

Reference： [1]Journal of Organometallic Chemistry,1974,vol. 71,p. 325 - 333

7
[ 4468-47-7 ]
[ 74-88-4 ]
[ 37719-02-1 ]

Reference： [1]Canadian Journal of Chemistry,1973,vol. 51,p. 1378 - 1383

8
[ 563-80-4 ]
[ 1189-71-5 ]
[ 37719-02-1 ]