[ CAS No. 90151-01-2 ] {[proInfo.proName]}

Name: 90151-01-2|4-Hydroxy-2-iodobenzaldehyde|97%
Brand: Ambeed
SKU: A102261
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Quality Control of [ 90151-01-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90151-01-2 ]

SDS Specification

Alternatived Products of [ 90151-01-2 ]

Product Details of [ 90151-01-2 ]

CAS No. :	90151-01-2	MDL No. :	MFCD16999762
Formula :	C₇H₅IO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSNWAMYECSEIEX-UHFFFAOYSA-N
M.W :	248.02	Pubchem ID :	17953909
Synonyms :

Calculated chemistry of [ 90151-01-2 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.57
TPSA :	37.3 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.381 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	2.07 mg/ml ; 0.00836 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.465 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 90151-01-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 90151-01-2 ]

* 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 [ 90151-01-2 ]
Downstream synthetic route of [ 90151-01-2 ]

[ 90151-01-2 ] Synthesis Path-Upstream 1~6

1
[ 67-66-3 ]
[ 626-02-8 ]
[ 38170-02-4 ]
[ 90151-01-2 ]

Reference： [1] Journal of the Chemical Society, 1929, p. 469,470
[2] Journal of the Chemical Society, 1927, p. 3043

2
[ 75-25-2 ]
[ 626-02-8 ]
[ 38170-02-4 ]
[ 90151-01-2 ]

Reference： [1] Journal of the Chemical Society, 1929, p. 469,470

3
[ 67-66-3 ]
[ 626-02-8 ]
[ 38170-02-4 ]
[ 90151-01-2 ]

Reference： [1] Journal of the Chemical Society, 1929, p. 469,470
[2] Journal of the Chemical Society, 1927, p. 3043

4
[ 67-66-3 ]
[ 626-02-8 ]
[ 90151-01-2 ]

Reference： [1] Chemical and pharmaceutical bulletin, 1963, vol. 11, p. 123 - 126

5
[ 75-25-2 ]
[ 626-02-8 ]
[ 38170-02-4 ]
[ 90151-01-2 ]

Reference： [1] Journal of the Chemical Society, 1929, p. 469,470

6
[ 90151-01-2 ]
[ 54435-09-5 ]

Reference： [1] Chemical and pharmaceutical bulletin, 1963, vol. 11, p. 123 - 126
[2] Chemical and pharmaceutical bulletin, 1963, vol. 11, p. 123 - 126

[ 90151-01-2 ] Synthesis Path-Downstream 1~12

1
[ 67-66-3 ]
[ 626-02-8 ]
[ 38170-02-4 ]
[ 90151-01-2 ]

Reference： [1]Journal of the Chemical Society,1929,p. 469,470
[2]Journal of the Chemical Society,1927,p. 3043

2
[ 75-25-2 ]
[ 626-02-8 ]
[ 38170-02-4 ]
[ 90151-01-2 ]

Reference： [1]Journal of the Chemical Society,1929,p. 469,470

3
[ 90151-01-2 ]
[ 116631-87-9 ]

Reference： [1]Chemical and pharmaceutical bulletin,1963,vol. 11,p. 123 - 126
[2]Chemical and pharmaceutical bulletin,1963,vol. 11,p. 123 - 126

4
[ 67-66-3 ]
[ 626-02-8 ]
[ 90151-01-2 ]

Reference： [1]Chemical and pharmaceutical bulletin,1963,vol. 11,p. 123 - 126

5
[ 90151-01-2 ]
[ 77-78-1 ]
[ 105469-13-4 ]

Reference： [1]Chemical and pharmaceutical bulletin,1963,vol. 11,p. 123 - 126

7
[ 90151-01-2 ]
[ 54435-09-5 ]

Reference： [1]Chemical and pharmaceutical bulletin,1963,vol. 11,p. 123 - 126
[2]Chemical and pharmaceutical bulletin,1963,vol. 11,p. 123 - 126

8
[ 50-00-0 ]
[ 626-02-8 ]
[ 90151-01-2 ]

Yield	Reaction Conditions	Operation in experiment
50%	With triethylamine; magnesium chloride; In acetonitrile; for 18.0h;Cooling with ice; Reflux;	3-Iodophenol (10 g, 45 mmol) was dissolved in anhydrous acetonitrile (160 mL). The resulted solution was cooled in an ice bath. Then,magnesium chloride (12.8 g, 134 mmol) was added portion wise to the solution over 10 minutes. Triethylamine (25.3 mL, 363 mmol)was added to this mixture over 5 minutes, followed by the addition of paraformaldehyde (5.47 g, 636 mmol). The result mixture washeated at reflux for 18 h, and then was saturated by aqueous 1 M HCl. The crude product was extracted with EtOAc, dried over Na2SO4,and then concentrated in vacuum. The residue was purified by column chromatography (silica gel, pure PE) to give compound 1 (5.6 g, 50%) as white solid. 1H NMR (400 MHz, CDCl3, ppm): delta 11.02 (s, 1H), 9.85 (s, 1H), 7.43 (d, J = 1.4 Hz, 1H), 7.39 (dd, J = 8.1, 1.5 Hz,1H), 7.23 (d, J = 8.1 Hz, 1H). 13C NMR (100 MHz, CDCl3, ppm): delta 196.1, 161.3, 134.2, 129.4, 127.2, 119.9, 105.1.