[ CAS No. 924869-17-0 ] {[proInfo.proName]}

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2D 3D

Structure of 924869-17-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 924869-17-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 924869-17-0 ]

SDS Specification

Alternatived Products of [ 924869-17-0 ]

Product Details of [ 924869-17-0 ]

CAS No. :	924869-17-0	MDL No. :	MFCD08689687
Formula :	C₉H₇NO₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VHLBJWCXFIGALN-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	589828
Synonyms :

Calculated chemistry of [ 924869-17-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.29
TPSA :	52.33 ?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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.811 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.826 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.182 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Safety of [ 924869-17-0 ]

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

Application In Synthesis of [ 924869-17-0 ]

* 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.

Downstream synthetic route of [ 924869-17-0 ]

[ 924869-17-0 ] Synthesis Path-Downstream 1~12

1
3-formylamino-4-hydroxy-benzoic acid methyl ester [ No CAS ]
[ 924869-17-0 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1915,vol. <2> 92,p. 265

2
[ 536-25-4 ]
[ 924869-17-0 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1915,vol. <2> 92,p. 265

3
[ 64-18-6 ]
[ 536-25-4 ]
[ 924869-17-0 ]