[ CAS No. 1689-89-0 ] {[proInfo.proName]}

Name: 1689-89-0|4-Hydroxy-3-iodo-5-nitrobenzonitrile|97%
Brand: Ambeed
SKU: A941421
Price: 5.0 USD
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3d Animation Molecule Structure of 1689-89-0

Structure of 1689-89-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1689-89-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1689-89-0 ]

SDS Specification

Alternatived Products of [ 1689-89-0 ]

Product Details of [ 1689-89-0 ]

CAS No. :	1689-89-0	MDL No. :	MFCD00070776
Formula :	C₇H₃IN₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGKGVABHDAQAJO-UHFFFAOYSA-N
M.W :	290.01	Pubchem ID :	15532
Synonyms :		Chemical Name :	4-Hydroxy-3-iodo-5-nitrobenzonitrile

Calculated chemistry of [ 1689-89-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.72
TPSA :	89.84 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.124 mg/ml ; 0.000428 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0424 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.7 mg/ml ; 0.00586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Safety of [ 1689-89-0 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1689-89-0 ]

* 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.

Upstream synthesis route of [ 1689-89-0 ]
Downstream synthetic route of [ 1689-89-0 ]

[ 1689-89-0 ] Synthesis Path-Upstream 1~2

1
[ 3272-08-0 ]
[ 1689-89-0 ]

Reference： [1] Journal of Pharmaceutical Sciences, 1994, vol. 83, # 12, p. 1729 - 1734
[2] Chem.Abstr., 1965, vol. 62, # 3982,

2
[ 3861-59-4 ]
[ 1689-89-0 ]

Reference： [1] Chem.Abstr., 1965, vol. 62, # 3982,

[ 1689-89-0 ] Synthesis Path-Downstream 1~33

1
[ 3272-08-0 ]
[ 1689-89-0 ]

Reference： [1]Journal of Pharmaceutical Sciences,1994,vol. 83,p. 1729 - 1734
[2]Patent: FR1375311,1964,
Chem.Abstr.,1965,vol. 62

2
[ 3861-59-4 ]
[ 1689-89-0 ]

Reference： [1]Patent: FR1375311,1964,
Chem.Abstr.,1965,vol. 62

3
[ 186581-53-3 ]
[ 1689-89-0 ]
[ 25801-30-3 ]

Reference： [1]Farmaco, Edizione Scientifica,1982,vol. 37,p. 463 - 474

4
[ 1689-89-0 ]
[ 25845-15-2 ]

Reference： [1]Farmaco, Edizione Scientifica,1982,vol. 37,p. 463 - 474

5
[ 1689-89-0 ]
[ 25845-22-1 ]

Reference： [1]Journal of Pharmaceutical Sciences,1994,vol. 83,p. 1729 - 1734

6
[ 1689-89-0 ]
[ 10463-17-9 ]