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[ CAS No. 880-29-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 880-29-5
Chemical Structure| 880-29-5
Structure of 880-29-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 880-29-5 ]

CAS No. :880-29-5 MDL No. :MFCD00039662
Formula : C9H12N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :QGLYTNIXHPCRCF-UHFFFAOYSA-N
M.W : 196.27 Pubchem ID :853569
Synonyms :

Calculated chemistry of [ 880-29-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.55
TPSA : 79.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.39 mg/ml ; 0.0071 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.254 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.326 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 880-29-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 880-29-5 ]

* 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 [ 880-29-5 ]

[ 880-29-5 ] Synthesis Path-Downstream   1~87

  • 1
  • [ 880-29-5 ]
  • [ 34250-61-8 ]
  • 4
  • [ 880-29-5 ]
  • 6-ethoxy-4,5,7-trichloro-benzothiazol-2-ylamine [ No CAS ]
  • 6
  • [ 880-29-5 ]
  • [ 108-24-7 ]
  • <i>N</i>-acetyl-<i>N</i>-(4-ethoxy-phenyl)-thiourea [ No CAS ]
  • 8
  • [ 880-29-5 ]
  • [ 79-11-8 ]
  • [ 99841-71-1 ]
  • 9
  • [ 333-20-0 ]
  • [ 156-43-4 ]
  • [ 880-29-5 ]
  • 11
  • [ 880-29-5 ]
  • [ 67-64-1 ]
  • [ 104509-94-6 ]
  • 12
  • [ 3460-49-9 ]
  • [ 880-29-5 ]
  • 13
  • [ 880-29-5 ]
  • [ 93-05-0 ]
  • [ 102321-98-2 ]
  • 14
  • [ 2213-63-0 ]
  • [ 880-29-5 ]
  • [ 31102-68-8 ]
  • [ 31200-23-4 ]
  • 16
  • [ 29310-88-1 ]
  • [ 880-29-5 ]
  • [ 34560-08-2 ]
  • 17
  • [ 880-29-5 ]
  • [ 4470-79-5 ]
  • [ 98274-62-5 ]
  • 18
  • [ 880-29-5 ]
  • [ 22259-85-4 ]
  • [ 95438-14-5 ]
  • 23
  • [ 83697-75-0 ]
  • [ 880-29-5 ]
YieldReaction ConditionsOperation in experiment
71.0% With sodium hydroxide; water; In ethanol; for 1.0h;Heating / reflux; Sodium hydroxide aqueous solution (1 M, 60 mL, 60 mmol, 1.2 eq) was added to a stirred mixture of 1-benzoyl-3-[4-(ethoxyphenyl)]thiourea (9) (16.5 g, 55 mmol) in 350 mL of ethanol. The reaction mixture was refluxed for 1 h, cooled and concentrated. The white solid was treated with water (200 mL). The solid was filtered and washed with water. The crude crystalline product was re-crystallized from ethanol, filtered and dried under vacuum providing 7.66 g (71.0%) desired product 10, m.p. 176.5-178.5 C. TLC, Rf 0.45 (n-hexane-ethyl acetate: 1:1). 1HNMR (DMSO-d6) delta 1.31 (t, 3H, J=6.8 Hz), 4.00 (q, 2H, J=6.8 Hz), 6.80-6.90 (m, 2H), 7.15-7.25 (m, 2H), 9.50 (s, 1H, NH).
With water; sodium hydroxide; In ethanol; for 1.0h;Reflux; Synthesis of (p-ethoxyphenyl)thiourea (10) Sodium hydroxide aqueous solution (1 M, 60 mL, 60 mmol, 1.2 eq) was added to a stirred mixture of 1-benzoyl-3-[4-(ethoxyphenyl)]thiourea (9) (16.5 g, 55 mmol) in 350 mL of ethanol. The reaction mixture was refluxed for 1 h, cooled and concentrated. The white solid was treated with water (~200 mL). The solid was filtered and washed with water. The crude crystalline product was re-crystallized from ethanol, filtered and dried under vacuum providing 7.66 g (71.0%) desired product 10, m.p. 176.5-178.5 C. TLC, Rf 0.45 (n-hexane-ethyl acetate: 1:1). 1HNMR (DMSO-d6) delta 1.31 (t, 3H, J=6.8 Hz), 4.00 (q, 2H, J=6.8 Hz), 6.80-6.90 (m, 2H), 7.15-7.25 (m, 2H), 9.50 (s, 1H, NH).
  • 28
  • [ 880-29-5 ]
  • [ 598-78-7 ]
  • [ 18792-29-5 ]
  • 34
  • [ 880-29-5 ]
  • [ 30625-15-1 ]
  • C34H34N4O8S3 [ No CAS ]
  • 36
  • [ 880-29-5 ]
  • [ 10532-63-5 ]
  • C17H20N4OS*ClH [ No CAS ]
  • 38
  • [ 880-29-5 ]
  • [ 45765-25-1 ]
  • C16H17ClN4OS*ClH [ No CAS ]
  • 39
  • [ 880-29-5 ]
  • [ 13463-94-0 ]
  • C16H17ClN4OS*ClH [ No CAS ]
  • 40
  • [ 880-29-5 ]
  • [ 13519-16-9 ]
  • C17H20N4O2S*ClH [ No CAS ]
  • 41
  • [ 880-29-5 ]
  • [ 54507-99-2 ]
  • C16H17ClN4OS*ClH [ No CAS ]
  • 42
  • [ 880-29-5 ]
  • [ 65195-61-1 ]
  • C17H20N4O2S*ClH [ No CAS ]
  • 43
  • [ 880-29-5 ]
  • [ 65195-63-3 ]
  • C18H22N4O2S*ClH [ No CAS ]
  • 45
  • [ 880-29-5 ]
  • [ 95848-60-5 ]
  • [ 97064-82-9 ]
  • 47
  • [ 880-29-5 ]
  • {4-[4-(Chlorocarbonylmethyl-amino)-benzenesulfonyl]-phenylamino}-acetyl chloride [ No CAS ]
  • [ 116433-43-3 ]
  • 50
  • [ 880-29-5 ]
  • N-ethyl-2,3-dimethoxycarbonylpyrazinium fluoroborate [ No CAS ]
  • [ 89606-97-3 ]
  • 51
  • [ 880-29-5 ]
  • [ 75-03-6 ]
  • [ 134252-08-7 ]
  • 52
  • [ 880-29-5 ]
  • [ 622-34-4 ]
  • C16H18N4OS*ClH [ No CAS ]
  • 56
  • [ 880-29-5 ]
  • [ 10532-64-6 ]
  • C17H20N4OS*ClH [ No CAS ]
  • 57
  • [ 2302-93-4 ]
  • [ 880-29-5 ]
  • Acetophenon-4-p-ethoxyphenylformamidinothiosemicarbazon [ No CAS ]
  • 58
  • [ 880-29-5 ]
  • [ 64119-03-5 ]
  • 1-Acetonaphthon-4-p-ethoxyphenylformamidinothiosemicarbazon [ No CAS ]
  • 59
  • [ 10531-45-0 ]
  • [ 880-29-5 ]
  • (4-Ethoxy-phenyl)-[4-(5-nitro-thiophen-2-yl)-thiazol-2-yl]-amine [ No CAS ]
  • 62
  • <4-ethoxy-phenyl>-dithiocarbamidacidic ammonium [ No CAS ]
  • [ 880-29-5 ]
  • 64
  • [ 880-29-5 ]
  • lead hydroxide [ No CAS ]
  • diluted NaOH-solution [ No CAS ]
  • [ 65195-63-3 ]
  • 65
  • [ 880-29-5 ]
  • [ 4295-06-1 ]
  • 1-(4-ethoxy-phenyl)-2-(2-methyl-quinolin-4-yl)-isothiourea; hydrochloride [ No CAS ]
  • 66
  • [ 880-29-5 ]
  • [ 780767-71-7 ]
  • 2-(4-ethoxy-phenylamino)-8-methyl-7-oxa-1-thia-3-aza-spiro[4.4]non-2-ene-4,6-dione [ No CAS ]
  • 67
  • [ 880-29-5 ]
  • [ 780767-70-6 ]
  • 2-(4-ethoxy-phenylamino)-8,8-dimethyl-7-oxa-1-thia-3-aza-spiro[4.4]non-2-ene-4,6-dione [ No CAS ]
  • 68
  • [ 945010-52-6 ]
  • [ 880-29-5 ]
  • C18H22N2O5S [ No CAS ]
  • 69
  • [ 945010-58-2 ]
  • [ 880-29-5 ]
  • C19H24N2O5S [ No CAS ]
  • 70
  • [ 880-29-5 ]
  • [ 3268-74-4 ]
  • 71
  • [ 880-29-5 ]
  • m-Tolyl-dithiocarbamic acid (6-ethoxy-benzothiazol-2-ylcarbamoyl)-methyl ester [ No CAS ]
  • 72
  • [ 880-29-5 ]
  • p-Tolyl-dithiocarbamic acid (6-ethoxy-benzothiazol-2-ylcarbamoyl)-methyl ester [ No CAS ]
  • 73
  • [ 880-29-5 ]
  • o-Tolyl-dithiocarbamic acid (6-ethoxy-benzothiazol-2-ylcarbamoyl)-methyl ester [ No CAS ]
  • 74
  • [ 880-29-5 ]
  • C9H14N4O*HI [ No CAS ]
  • 75
  • [ 880-29-5 ]
  • [ 42238-73-3 ]
  • 76
  • [ 880-29-5 ]
  • [ 134251-93-7 ]
  • 77
  • [ 880-29-5 ]
  • [ 134251-95-9 ]
  • 78
  • [ 880-29-5 ]
  • [ 21123-53-5 ]
  • 82
  • [ 880-29-5 ]
  • [ 73318-37-3 ]
  • 85
  • [ 880-29-5 ]
  • <i>N</i>-(6-ethoxy-benzoselenazol-2-yl)-acetamide [ No CAS ]
  • 86
  • [ 880-29-5 ]
  • (4-ethoxy-phenyl)-(5-bromo-4-methyl-thiazol-2-yl)-amine [ No CAS ]
  • 87
  • [ 880-29-5 ]
  • (4-ethoxy-phenyl)-(3,4-dimethyl-3<i>H</i>-thiazol-2-yliden)-amine [ No CAS ]
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