[ CAS No. 5978-75-6 ] {[proInfo.proName]}

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2D 3D

Structure of 5978-75-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5978-75-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5978-75-6 ]

SDS Specification

Alternatived Products of [ 5978-75-6 ]

Product Details of [ 5978-75-6 ]

CAS No. :	5978-75-6	MDL No. :	MFCD00012536
Formula :	C₁₃H₁₂ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYKJOJSYQSVNOM-UHFFFAOYSA-N
M.W :	217.69	Pubchem ID :	2724685
Synonyms :

Calculated chemistry of [ 5978-75-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.56
TPSA :	26.02 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0477 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.141 mg/ml ; 0.000646 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00552 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Safety of [ 5978-75-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5978-75-6 ]

* 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 [ 5978-75-6 ]

[ 5978-75-6 ] Synthesis Path-Downstream 1~12

1
[ 358-23-6 ]
[ 5978-75-6 ]
[ 58044-90-9 ]

Reference： [1]Tetrahedron,1975,vol. 31,p. 2517 - 2521

2
[ 20615-64-9 ]
[ 5978-75-6 ]
[ 16504-38-4 ]

Reference： [1]Journal of Organic Chemistry,1968,vol. 33,p. 2411 - 2416

3
[ 5978-75-6 ]
[ 107-14-2 ]
2-Chloro-N-(9H-fluoren-9-yl)-acetamidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 295 - 301

4
[ 455-19-6 ]
[ 5978-75-6 ]
[ 123500-15-2 ]