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[ CAS No. 18595-16-9 ] {[proInfo.proName]}

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Chemical Structure| 18595-16-9
Chemical Structure| 18595-16-9
Structure of 18595-16-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 18595-16-9 ]

CAS No. :18595-16-9 MDL No. :MFCD00661547
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MDHYFUPTSWXVIA-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :1201104
Synonyms :

Calculated chemistry of [ 18595-16-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.09
TPSA : 52.32 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.507 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.175 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.531 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 18595-16-9 ]

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 [ 18595-16-9 ]

* 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 [ 18595-16-9 ]

[ 18595-16-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 20587-30-8 ]
  • [ 18595-16-9 ]
YieldReaction ConditionsOperation in experiment
60% With ammonium chloride; zinc; In methanol; water; at 0 - 20℃; for 12.0h; A solution of <strong>[20587-30-8]methyl 5-methyl-2-nitrobenzoate</strong> (8 g, 41.025 mmol) in methanol (80 mL) and water (10 mL) was cooled to 0C. Zinc powder (13.33 g, 205.128 mmol) was then added, followed by NH4C1 (17.6 g, 328.2 mmol). The mixture was stirred for 12 h at rt. Progress of the reaction was followed by TLC (20% ethyl acetate/hexane). After completion of the reaction, the mixture was filtered and the filtrate was evaporated to provide crude residue. The crude reside was basified with saturated NaHC03 solution and extracted with DCM (2 x 20 mL). The combined organic layers were dried over Na2S04, filtered and evaporated to give methyl 2-amino-5-methylbenzoate (Yield: 4 g, 60%).1H NMR (400 MHz, CDC13): delta 7.65 (s, 1H), 7.25 (s, 1H), 7.10-7.07 (q, 1H, J=8 Hz), 6.58 (d, 1H), 3.86 (s, 3H), 2.22 (s, 3H).
With hydrogen;5% palladium-on-charcoal; In ethyl acetate; for 8.0h; A mixture of which under argon gas 5% palladium carbon (1.55g) has been added to the compound (5.85g) prepared in Reference example 13, which ethyl acetate (150ml) had been added, was stirred for 8 hours under hydrate gas. The reactive mixture filtered with celite was concentrated. A title compound (4.89g) having the following physical properties values was obtained. TLC:Rf 0.44 (n-hexane: ethyl acetate =6:1); NMR (CDCl3):delta 7.66 (dd, J = 1.8 Hz, 0.6 Hz, 1H), 7.10 (m, 1H), 6.59 (d, J = 8.7 Hz, 1H), 5.56 (bs, 1H), 3.86 (s, 3H), 2.23 (s, 3H)
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