Home Cart 0 Sign in  
X

[ CAS No. 123-39-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 123-39-7
Chemical Structure| 123-39-7
Chemical Structure| 123-39-7
Structure of 123-39-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 123-39-7 ]

Related Doc. of [ 123-39-7 ]

Alternatived Products of [ 123-39-7 ]

Product Details of [ 123-39-7 ]

CAS No. :123-39-7 MDL No. :MFCD00003280
Formula : C2H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :ATHHXGZTWNVVOU-UHFFFAOYSA-N
M.W : 59.07 Pubchem ID :31254
Synonyms :

Calculated chemistry of [ 123-39-7 ]

Physicochemical Properties

Num. heavy atoms : 4
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 15.12
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : -0.97
Log Po/w (WLOGP) : -0.64
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.47
Solubility : 175.0 mg/ml ; 2.96 mol/l
Class : Highly soluble
Log S (Ali) : 0.84
Solubility : 413.0 mg/ml ; 6.99 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.09
Solubility : 48.0 mg/ml ; 0.813 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 123-39-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 123-39-7 ]

* 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.

  • Upstream synthesis route of [ 123-39-7 ]
  • Downstream synthetic route of [ 123-39-7 ]

[ 123-39-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 5780-36-9 ]
  • [ 123-39-7 ]
  • [ 24445-35-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 10, p. 1595 - 1601
  • 2
  • [ 123-39-7 ]
  • [ 5470-18-8 ]
  • [ 4093-88-3 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 8, p. 1439 - 1445
  • 3
  • [ 123-39-7 ]
  • [ 1467-79-4 ]
  • [ 645-05-6 ]
  • [ 16268-62-5 ]
Reference: [1] Heterocycles, 1998, vol. 48, # 8, p. 1659 - 1662
[2] Heterocycles, 1998, vol. 48, # 8, p. 1659 - 1662
  • 4
  • [ 123-39-7 ]
  • [ 217813-03-1 ]
  • [ 150-19-6 ]
  • [ 148-53-8 ]
YieldReaction ConditionsOperation in experiment
4%
Stage #1: With tetrabutyl ammonium fluoride In acetonitrile at 20℃; for 3 h; Inert atmosphere
Stage #2: at 20℃;
General procedure: To a solution of 3-methoxy-2-(trimethylsilyl)phenyl triflate 1 (53 μL, 0.20 mmol) and 1-formylpiperidine 4, N,N-dibenzylformamide 6, or N-methylformamide 8 (2.0 mmol) in CH3CN (1.4 mL) was added TBAF (1.0 M solution in CH3CN, 0.60 mL, 0.60 mmol) under argon atmosphere at room temperature. After being stirred at the same temperature for 3 h, H2O (0.1 mL) was added to the reaction mixture. The reaction mixture was concentrated under reduced pressure. Purification of the residue by flash silica gel column chromatography (AcOEt/hexane=1/20 to 1/8 with 2percent CH2Cl2) afforded the products 2, 5, 7, and 9.
Reference: [1] Tetrahedron, 2012, vol. 68, # 1, p. 179 - 189
  • 5
  • [ 123-39-7 ]
  • [ 95-85-2 ]
  • [ 17200-29-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1964, vol. 53, p. 538 - 544
  • 6
  • [ 123-39-7 ]
  • [ 120-92-3 ]
  • [ 2439-56-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1953, p. 974,979
  • 7
  • [ 123-39-7 ]
  • [ 90-15-3 ]
  • [ 63-25-2 ]
YieldReaction ConditionsOperation in experiment
45% With tert.-butylhydroperoxide; 1,10-Phenanthroline; copper diacetate In decane at 20℃; for 2 h; Molecular sieve; Inert atmosphere General procedure: In a reaction vessel Cu(OAc)2 (20 molpercent), 1,10-phenanthroline (20 molpercent) was dissolved with 2 mL of formamide source. The reaction mixture stirred for 5 minutes and added the phenol (1) substrates. To the above reaction mixture, TBHP (5-6 M in decane solution) was added dropwise, with stirring over a period of 5 min. Then the reaction temperature was increased to 80 °C and stirred for eight hours. After cooling to room temperature, the reaction mixture was directly subjected to purification with column chromatography on silica gel using 5-10percent ethyl acetate and hexane mixture to afford the required product (3). Care should be taken while doing the product separation by column chromatography. We have observed that in some cases both the starting materials and products are very close, in which TLC’s have to be monitored by both UV and iodine. A slightly modified procedure was adopted for N-methylformamide reactions, in which the reactions were performed at room temperature for two hours. The crude products were directly subjected to column chromatography on silica gel to afford the required product (5).
Reference: [1] Synlett, 2014, vol. 25, # 15, p. 2133 - 2138
  • 8
  • [ 123-39-7 ]
  • [ 108-94-1 ]
  • [ 100-60-7 ]
  • [ 7560-83-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1952, p. 190,195
[2] Bulletin de la Societe Chimique de France, 1950, p. 1048[3] Bulletin de la Societe Chimique de France, 1952, p. 276
  • 9
  • [ 123-39-7 ]
  • [ 768-90-1 ]
  • [ 3717-38-2 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1988, vol. 22, # 2, p. 157 - 159[2] Khimiko-Farmatsevticheskii Zhurnal, 1988, vol. 22, # 2, p. 215 - 216
  • 10
  • [ 123-39-7 ]
  • [ 103-79-7 ]
  • [ 7632-10-2 ]
  • [ 70631-05-9 ]
  • [ 13977-33-8 ]
  • [ 53660-19-8 ]
  • [ 14902-32-0 ]
  • [ 22148-75-0 ]
  • [ 60-15-1 ]
  • [ 103-29-7 ]
  • [ 1722-69-6 ]
Reference: [1] Analytical Chemistry, 2009, vol. 81, # 17, p. 7342 - 7348
  • 11
  • [ 123-39-7 ]
  • [ 95-68-1 ]
  • [ 33089-61-1 ]
YieldReaction ConditionsOperation in experiment
87.34% at 95 - 180℃; The reaction bottle adding 2, 4 - dimethyl aniline (121 g, 1 µM), N - methyl formamide (214 g, 1.45 µM), the original carboxylic acid triethyl ester (44.2 g, 0 . 75 µM), zinc chloride catalyst (1.36 g, 0.1 µM), 2, 4 - dimethyl aniline hydrochloride salt catalyst (3.1 g, 0.2 µM), temperature reaction, when the mixture temperature reaches 95 - 96 °C when, begin to boil off ethanol (due to the reaction of the materials change, boil off ethanol initial temperature rise about 18 °C), when the 135 °C begins to boil off ethyl formate and alcohol mixture, has been slowly rising temperature to 180 °C, temperature control reaction 3 - 7 the H, then -0.07 mpa pressure reducing reaction 2 h, HPLC monitoring the reaction to the completion of the reaction, cooling to room temperature, adding isopropyl alcohol 200 ml stirring 1 h, filtration, solid 40 °C decompression drying 5 - 8 hours to obtain bis-amidine 128 g, yield 87.34percent, purity 99.8percent.
Reference: [1] Patent: CN107778200, 2018, A, . Location in patent: Paragraph 0079-0104
  • 12
  • [ 123-39-7 ]
  • [ 52334-81-3 ]
  • [ 937602-15-8 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 8, p. 1439 - 1445
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 123-39-7 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 598-50-5

[ 598-50-5 ]

1-Methylurea

Similarity: 0.67

Chemical Structure| 96-31-1

[ 96-31-1 ]

1,3-Dimethylurea

Similarity: 0.62

Chemical Structure| 624-84-0

[ 624-84-0 ]

Formylhydrazine

Similarity: 0.55

Chemical Structure| 632-22-4

[ 632-22-4 ]

1,1,3,3-Tetramethylurea

Similarity: 0.50

Amines

Chemical Structure| 598-50-5

[ 598-50-5 ]

1-Methylurea

Similarity: 0.67

Chemical Structure| 96-31-1

[ 96-31-1 ]

1,3-Dimethylurea

Similarity: 0.62

Chemical Structure| 57-13-6

[ 57-13-6 ]

Urea

Similarity: 0.60