Alternatived Products of [ 4490-81-7 ]
Product Details of [ 4490-81-7 ]
CAS No. : 4490-81-7
MDL No. : MFCD00231457
Formula :
C3 H10 ClNO
Boiling Point : No data available
Linear Structure Formula : -
InChI Key : FOFBPRRSRZLRBW-UHFFFAOYSA-N
M.W :
111.57
Pubchem ID : 12696235
Synonyms :
Calculated chemistry of [ 4490-81-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.29
TPSA : 35.25 ?2
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) : -6.32 cm/s
Lipophilicity
Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : -0.63
Consensus Log Po/w : 0.4
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55
Water Solubility
Log S (ESOL) : -1.05
Solubility : 9.91 mg/ml ; 0.0888 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 6.18 mg/ml ; 0.0554 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.05
Solubility : 124.0 mg/ml ; 1.11 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57
Application In Synthesis of [ 4490-81-7 ]
* 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 [ 4490-81-7 ]
1
[ 35700-40-4 ]
[ 128625-52-5 ]
[ 4490-81-7 ]
[ 196799-45-8 ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride; dmap; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran;
EXAMPLE 206 STR276 2,3-Dihydrobenzofuran-7-carboxaldehyde A solution of 2,3-dihydrobenzofuran-7-carboxylic acid (1.0 g, 6.09 mmol, 1.0 equiv.), dimethylmethoxyamine hydrochloride (654 mg, 6.7 mmol, 1.1 equiv.), diisopropylethylamine (DIEA) (2.35 ml, 13.4 mmol, 2.2 equiv.), benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate (PyBOP) (3.48 g, 6.7 mmol, 1.1 equiv.) and 4-dimethylaminopyridine (DMAP) (74 mg, 0.67 mmol, 0.1 equiv.) in anhydrous THF (20 ml) was stirred for 18 hr under argon. The reaction mixture was then diluted with EtOAc (100 ml) and washed with aqueous sat. NaHCO3 (2*150 ml) and aqueous 1N HCl (2*150 ml), the oragnic layer was dried over MgSO4, filtered and solvent removed. yield: 1.06 mg, 84%. LS-MS calcd 207, found 208.
2
[ 25007-54-9 ]
[ 4490-81-7 ]
[ 1318796-79-0 ]
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