Home Cart 0 Sign in  
X

[ CAS No. 274-85-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 274-85-1
Chemical Structure| 274-85-1
Chemical Structure| 274-85-1
Structure of 274-85-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 274-85-1 ]

Related Doc. of [ 274-85-1 ]

Alternatived Products of [ 274-85-1 ]

Product Details of [ 274-85-1 ]

CAS No. :274-85-1 MDL No. :MFCD03700708
Formula : C6H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DACWQSNZECJJGG-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :67508
Synonyms :

Calculated chemistry of [ 274-85-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.99
TPSA : 30.19 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 1.93 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 13.0 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 2.59 mg/ml ; 0.0218 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 274-85-1 ]

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 [ 274-85-1 ]

* 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 [ 274-85-1 ]
  • Downstream synthetic route of [ 274-85-1 ]

[ 274-85-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 69512-30-7 ]
  • [ 274-85-1 ]
Reference: [1] European Journal of Organic Chemistry, 2005, # 17, p. 3761 - 3765
[2] Heterocycles, 1987, vol. 25, p. 347 - 358
  • 2
  • [ 33842-49-8 ]
  • [ 21418-21-3 ]
  • [ 274-85-1 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 15, p. 3123 - 3124
  • 3
  • [ 64-18-6 ]
  • [ 72647-21-3 ]
  • [ 274-85-1 ]
Reference: [1] Tetrahedron, 1981, vol. 37, p. 1787 - 1794
  • 4
  • [ 109-09-1 ]
  • [ 274-85-1 ]
Reference: [1] Tetrahedron, 1981, vol. 37, p. 1787 - 1794
  • 5
  • [ 1640-73-9 ]
  • [ 274-85-1 ]
Reference: [1] Heterocycles, 1987, vol. 25, p. 347 - 358
  • 6
  • [ 64-18-6 ]
  • [ 72647-21-3 ]
  • [ 72647-22-4 ]
  • [ 274-85-1 ]
Reference: [1] Tetrahedron, 1981, vol. 37, p. 1787 - 1794
[2] Tetrahedron, 1981, vol. 37, p. 1787 - 1794
  • 7
  • [ 124-73-2 ]
  • [ 274-85-1 ]
  • [ 143329-58-2 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 20, p. 5538 - 5540
[2] Journal of Organic Chemistry, 1992, vol. 57, # 20, p. 5538 - 5540
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 274-85-1 ]

Other Aromatic Heterocycles

Chemical Structure| 1053655-66-5

[ 1053655-66-5 ]

7-Bromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.87

Chemical Structure| 356560-80-0

[ 356560-80-0 ]

6-Bromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.86

Chemical Structure| 1033810-70-6

[ 1033810-70-6 ]

[1,2,4]Triazolo[1,5-a]pyridin-7-ol

Similarity: 0.86

Chemical Structure| 614750-84-4

[ 614750-84-4 ]

6-Iodo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.85

Chemical Structure| 943845-23-6

[ 943845-23-6 ]

[1,2,4]Triazolo[1,5-a]pyridine-6-carbonitrile

Similarity: 0.84