[ CAS No. 88-05-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

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2D 3D

Structure of 88-05-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88-05-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 88-05-1 ]

SDS Specification

Alternatived Products of [ 88-05-1 ]

Product Details of [ 88-05-1 ]

CAS No. :	88-05-1	MDL No. :	MFCD00007740
Formula :	C₉H₁₃N	Boiling Point :	-
Linear Structure Formula :	NH₂C₆H₂(CH₃)₃	InChI Key :	KWVPRPSXBZNOHS-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	6913
Synonyms :

Calculated chemistry of [ 88-05-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.74
TPSA :	26.02 ?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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.347 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.413 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.0918 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 88-05-1 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P260-P270-P202-P201-P271-P264-P280-P284-P308+P313-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P310-P403+P233-P405	UN#:	2810
Hazard Statements:	H330-H311-H302-H315-H319-H341	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 88-05-1 ]

* 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.

Downstream synthetic route of [ 88-05-1 ]

[ 88-05-1 ] Synthesis Path-Downstream 1~2

1
[ 56222-36-7 ]
[ 613-73-0 ]
[ 3029-30-9 ]
[ 88-05-1 ]

Reference： [1]Liebigs Annalen der Chemie,1980,p. 1583 - 1596

2
[ 88-05-1 ]
[ 302964-20-1 ]
[ 302957-97-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4007 - 4010
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 6819 - 6832

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Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Nomenclature of Ethers ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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