Home Cart 0 Sign in  
X

[ CAS No. 16681-70-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 16681-70-2
Chemical Structure| 16681-70-2
Chemical Structure| 16681-70-2
Structure of 16681-70-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 16681-70-2 ]

Related Doc. of [ 16681-70-2 ]

Alternatived Products of [ 16681-70-2 ]

Product Details of [ 16681-70-2 ]

CAS No. :16681-70-2 MDL No. :MFCD00039676
Formula : C3H3N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GTODOEDLCNTSLG-UHFFFAOYSA-N
M.W : 113.07 Pubchem ID :140120
Synonyms :

Calculated chemistry of [ 16681-70-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.34
TPSA : 78.87 Ų

Pharmacokinetics

GI absorption : High
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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.23
Log Po/w (XLOGP3) : -0.47
Log Po/w (WLOGP) : -0.5
Log Po/w (MLOGP) : -1.28
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : -0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.64
Solubility : 25.8 mg/ml ; 0.228 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 21.6 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.18
Solubility : 75.1 mg/ml ; 0.664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 16681-70-2 ]

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

Application In Synthesis of [ 16681-70-2 ]

* 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 [ 16681-70-2 ]
  • Downstream synthetic route of [ 16681-70-2 ]

[ 16681-70-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 16681-70-2 ]
  • [ 288-36-8 ]
YieldReaction ConditionsOperation in experiment
4.18 g at 300℃; 3-Bromo-1-propyne (1a, 23.8 g, 0.200mol) was dissolved in methanol (100 mL), charged with sodium azide (11.8 g, 0.1815 mol) inwater (50 mL), and stirred at room temperature for 14 h. The mixture was added to a solution of sodium hydroxide (36.3 g, 0.908 mol) in methanol (700 mL) and heated under reflux for 2 h. Themethanol was evaporated and the residue diluted with water (400 mL). Potassium hydroxide (17.7g, 0.315 mol) was added to the solution, which was charged in portions with potassium permanganate (41.1 g, 0.259 mol). The mixture was stirred for 12 h at room temperature and,thereafter, heated at 70 °C for 3 h. The suspension was filtered and the clear filtrate dissolved in hydrochloric acid. During the evaporation of the volatiles, carboxylic acid 1269 crystallized in thecold solution. The solid was separated by filtration and heated at 300 °C in an open apparatus of recondensation to remove carbon dioxide. The triazole 13 (4.18 g, 60.5 mmol, 33percent, based onsodium azide) was isolated by recondensation (5·10−3 mbar) at room temperature.
Reference: [1] Arkivoc, 2016, vol. 2016, # 5, p. 338 - 361
  • 2
  • [ 16681-70-2 ]
  • [ 15294-81-2 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 12, p. 1341 - 1347
[2] Patent: US4596596, 1986, A,
  • 3
  • [ 1012040-41-3 ]
  • [ 16681-70-2 ]
Reference: [1] Arkivoc, 2016, vol. 2016, # 5, p. 338 - 361
  • 4
  • [ 53897-99-7 ]
  • [ 16681-70-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1986, vol. 51, # 1, p. 215 - 233
  • 5
  • [ 16681-68-8 ]
  • [ 16681-70-2 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 4931
[2] Justus Liebigs Annalen der Chemie, 1955, vol. 593, p. 200 - 207
  • 6
  • [ 4967-77-5 ]
  • [ 16681-70-2 ]
Reference: [1] Synthesis, 2010, # 7, p. 1075 - 1077
  • 7
  • [ 27808-16-8 ]
  • [ 16681-70-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1955, vol. 593, p. 207,21
  • 8
  • [ 471-25-0 ]
  • [ 16681-70-2 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1910, vol. <5>19 I, p. 568[2] Gazzetta Chimica Italiana, 1910, vol. 40 II, p. 441
  • 9
  • [ 16681-70-2 ]
  • [ 40594-98-7 ]
Reference: [1] Yakugaku Zasshi, 1957, vol. 77, p. 452,455[2] Chem.Abstr., 1957, p. 14697
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 16681-70-2 ]

Carboxylic Acids

Chemical Structure| 716361-91-0

[ 716361-91-0 ]

1-Methyl-1H-1,2,3-triazole-5-carboxylic acid

Similarity: 0.71

Chemical Structure| 20725-34-2

[ 20725-34-2 ]

1-(4-Bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Similarity: 0.62

Chemical Structure| 166196-11-8

[ 166196-11-8 ]

1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

Similarity: 0.56

Chemical Structure| 2164-61-6

[ 2164-61-6 ]

Pyridazine-3-carboxylic acid

Similarity: 0.55

Chemical Structure| 1334179-85-9

[ 1334179-85-9 ]

2-(4-((Bis((1-(tert-butyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid

Similarity: 0.55

Related Parent Nucleus of
[ 16681-70-2 ]

Triazoles

Chemical Structure| 4967-77-5

[ 4967-77-5 ]

Methyl 1H-1,2,3-triazole-4-carboxylate

Similarity: 0.92

Chemical Structure| 40594-98-7

[ 40594-98-7 ]

Ethyl 1H-1,2,3-triazole-5-carboxylate

Similarity: 0.89

Chemical Structure| 716361-91-0

[ 716361-91-0 ]

1-Methyl-1H-1,2,3-triazole-5-carboxylic acid

Similarity: 0.71

Chemical Structure| 27808-16-8

[ 27808-16-8 ]

4-Methyl-1H-1,2,3-triazole

Similarity: 0.65

Chemical Structure| 20725-34-2

[ 20725-34-2 ]

1-(4-Bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Similarity: 0.62