Home Cart 0 Sign in  

[ CAS No. 1072-67-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1072-67-9
Chemical Structure| 1072-67-9
Structure of 1072-67-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1072-67-9 ]

Related Doc. of [ 1072-67-9 ]

Alternatived Products of [ 1072-67-9 ]

Product Details of [ 1072-67-9 ]

CAS No. :1072-67-9 MDL No. :MFCD00003155
Formula : C4H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FKPXGNGUVSHWQQ-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :66172
Synonyms :
5-Methyl-1,2-oxazol-3-amine

Calculated chemistry of [ 1072-67-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.87
TPSA : 52.05 Ų

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 0.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.06
Solubility : 8.57 mg/ml ; 0.0874 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 16.3 mg/ml ; 0.166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.18
Solubility : 6.42 mg/ml ; 0.0655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 1072-67-9 ]

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 [ 1072-67-9 ]

* 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.

  • Upstream synthesis route of [ 1072-67-9 ]
  • Downstream synthetic route of [ 1072-67-9 ]

[ 1072-67-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 91377-59-2 ]
  • [ 1072-67-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 2, p. 530 - 537
  • 2
  • [ 108790-08-5 ]
  • [ 1165952-91-9 ]
  • [ 1072-67-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 1, p. 149 - 154
  • 3
  • [ 106124-31-6 ]
  • [ 1072-67-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 17 - 20
  • 4
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
  • [ 29699-89-6 ]
Reference: [1] Journal of Alloys and Compounds, 2018, vol. 748, p. 314 - 322
  • 5
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
  • [ 98-10-2 ]
  • [ 533-73-3 ]
  • [ 547-44-4 ]
  • [ 20759-40-4 ]
  • [ 141233-20-7 ]
  • [ 29699-89-6 ]
  • [ 108-95-2 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 364, p. 686 - 695
  • 6
  • [ 100143-11-1 ]
  • [ 1072-67-9 ]
Reference: [1] Shionogi Kenkyusho Nenpo, 1957, # 7, p. 301,304[2] Chem.Abstr., 1957, p. 17889
[3] Patent: US2888455, 1957, ,
  • 7
  • [ 92087-97-3 ]
  • [ 1072-67-9 ]
Reference: [1] Shionogi Kenkyusho Nenpo, 1957, # 7, p. 301,304[2] Chem.Abstr., 1957, p. 17889
[3] Patent: US2888455, 1957, ,
  • 8
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
Reference: [1] Environmental Science and Technology, 2004, vol. 38, # 21, p. 5607 - 5615
  • 9
  • [ 4786-20-3 ]
  • [ 1072-67-9 ]
Reference: [1] Monatshefte fuer Chemie, 1970, vol. 101, p. 1109 - 1122
  • 10
  • [ 1072-67-9 ]
  • [ 121-60-8 ]
  • [ 723-46-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 136, p. 63 - 73
  • 11
  • [ 1072-67-9 ]
  • [ 6752-38-1 ]
  • [ 723-46-6 ]
Reference: [1] Tetrahedron Letters, 1997, vol. 38, # 52, p. 8933 - 8934
  • 12
  • [ 1072-67-9 ]
  • [ 121-60-8 ]
  • [ 21312-10-7 ]
YieldReaction ConditionsOperation in experiment
59% at 20℃; for 12 h; A mixture of 4-acetamidobenzene-1-sulfonyl chloride (4.27 mmol), 5-methylisoxazol-3-amine (4.49 mmol) and DMAP (0.21 mmol) in anhydrous pyridine (10 mL) was stirred at room temperature for 12 h.
After completion of reaction, solvent was evaporated to dryness and diluted with water and extracted with ethyl acetate.
The combined organic layers were washed with water and 1 M aqueous HCl, dried over anhydrous Na2SO4, filtered, and concentrated under vacuum.
The solid residue obtained was purified with flash column chromatography using heptanes to EtOAc (50-100percent) gradient elution to afford the compound 2. 4.2.1
N-(4-(N-(5-Methylisoxazol-3-yl)sulfamoyl)phenyl)acetamide (2)
Yield: 59percent; ESIMS m/z calcd for C12H13N3O4S [M + H]+, 296.07; found 296.06; 1H NMR (400 MHz, (CD3)2SO): δ 11.30 (bs, 1H), 10.35 (bs, 1H), 7.79-7.73 (m, 4H), 6.12 (s, 1H), 2.29 (s, 3H), 2.07 (s, 3H).
13C (100 MHz, (CD3)2SO): δ 170.71, 169.57, 158.07, 144.01, 133.36, 128.50, 119.15, 95.84, 24.57, 12.48.
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 1, p. 12 - 17
[2] European Journal of Medicinal Chemistry, 2015, vol. 101, p. 595 - 603
[3] Shionogi Kenkyusho Nenpo, 1957, # 7, p. 301,304[4] Chem.Abstr., 1957, p. 17889
[5] Patent: US2888455, 1957, ,
[6] Crystal Growth and Design, 2013, vol. 13, # 9, p. 4002 - 4016
[7] Patent: CN105884705, 2016, A, . Location in patent: Paragraph 0013; 0016; 0021; 0026; 0031
  • 13
  • [ 1072-67-9 ]
  • [ 1885-14-9 ]
  • [ 286371-44-6 ]
  • [ 475108-18-0 ]
YieldReaction ConditionsOperation in experiment
86.1%
Stage #1: With pyridine In N,N-dimethyl acetamide at 0 - 20℃; for 2 h;
Stage #2: at 80℃; for 5 h;
(6)
Step of conversion to urea compound:
Phenyl chlorocarbonate (601 g) was added dropwise to 3-amino-5-methylisoxazole (377 g), pyridine (1215 g), and N,N-dimethylacetamide (4 L) at 0°C, and the mixture was stirred at 20°C for 2 hr. 4-[(4-Amino-3-chlorophenol)oxy]-6,7-dimethoxyquinoline (847 g) was added to the reaction solution, and the mixture was stirred at 80°C for 5 hr.
The reaction solution was cooled to 5°C. Thereafter, methanol (8.5 L) and water (8.5 L) were added thereto, and the mixture was neutralized with an aqueous sodium hydroxide solution.
The resultant precipitate was collected by filtration, and the filtered product was slurried in water (8.5 L) for washing.
The slurry was filtered, and the filtered product was then dried under the reduced pressure to give N-{2-chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}-N'-(5-m ethyl-3-isoxazolyl)urea (1002 g, yield 86.1percent).
1H-NMR (400 MHz, DMSO-d6/ppm); δ 2.37 (s, 3H), 3.92 (s, 3H), 3.94 (s, 3H), 6.50 (s, 1H), 6.54 (d, 1H), 7.26 (dd, 1H), 7.39 (s, 1H), 7.48 (s, 1H), 7.51 (d, 1H), 8.23 (d, 1H), 8.49 (d, 1H), 8.77 (s, 1H), 10.16 (s, 1H)
Reference: [1] Patent: EP1559715, 2005, A1, . Location in patent: Page/Page column 20
  • 14
  • [ 1072-67-9 ]
  • [ 530-62-1 ]
  • [ 286371-44-6 ]
  • [ 475108-18-0 ]
YieldReaction ConditionsOperation in experiment
87% at 40℃; for 3 h; 3 - amino - 5 - methyl isoxazole (98 mg, 1 mmol) dissolved in anhydrous dichloromethane (5 ml) in, added under mixing N, N '- carbonyl diimidazole (356 mg, 2.2 mmol), then add 4 - [(4 (330 mg, 1 mmol) and tetrahydrofuran (5 ml) at 40 ° C under under stirring reaction 3 h, the reaction liquid under reducing pressure to dryness, re-dissolved in ethyl acetate (30 ml), and water extraction 3 times. The collection of ethyl acetate, reduced pressure to dryness, for column purification of silica gel chromatography (1 - 2percent methanol: dichloromethane). Collecting the corresponding elution component reducing dryness, methanol for refining, resulting in white or white solid powder for grips nepal fertile (394.6 mg, 87percent).
Reference: [1] Patent: CN106967058, 2017, A, . Location in patent: Paragraph 0022; 0023; 0025
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1072-67-9 ]

Amines

Chemical Structure| 19754-80-4

[ 19754-80-4 ]

5-Ethylisoxazol-3-amine

Similarity: 0.89

Chemical Structure| 13999-39-8

[ 13999-39-8 ]

3-Amino-4,5-dimethylisoxazole

Similarity: 0.84

Chemical Structure| 55809-36-4

[ 55809-36-4 ]

3-Amino-5-tert-butylisoxazole

Similarity: 0.82

Chemical Structure| 1750-42-1

[ 1750-42-1 ]

Isoxazol-3-amine

Similarity: 0.80

Chemical Structure| 440099-32-1

[ 440099-32-1 ]

Isoxazol-5-ylmethanamine hydrochloride

Similarity: 0.78

Related Parent Nucleus of
[ 1072-67-9 ]

Isoxazoles

Chemical Structure| 19754-80-4

[ 19754-80-4 ]

5-Ethylisoxazol-3-amine

Similarity: 0.89

Chemical Structure| 13999-39-8

[ 13999-39-8 ]

3-Amino-4,5-dimethylisoxazole

Similarity: 0.84

Chemical Structure| 55809-36-4

[ 55809-36-4 ]

3-Amino-5-tert-butylisoxazole

Similarity: 0.82

Chemical Structure| 1750-42-1

[ 1750-42-1 ]

Isoxazol-3-amine

Similarity: 0.80

Chemical Structure| 5765-44-6

[ 5765-44-6 ]

5-Methylisoxazole

Similarity: 0.78