Home Cart 0 Sign in  
X

[ CAS No. 17880-57-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 17880-57-8
Chemical Structure| 17880-57-8
Chemical Structure| 17880-57-8
Structure of 17880-57-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 17880-57-8 ]

Related Doc. of [ 17880-57-8 ]

Alternatived Products of [ 17880-57-8 ]

Product Details of [ 17880-57-8 ]

CAS No. :17880-57-8 MDL No. :MFCD11520015
Formula : C8H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZCSPZVBBZKXFHF-UHFFFAOYSA-N
M.W : 147.13 Pubchem ID :568581
Synonyms :

Calculated chemistry of [ 17880-57-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.13
TPSA : 50.19 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.69
Solubility : 2.97 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 3.68 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.46
Solubility : 5.1 mg/ml ; 0.0347 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 17880-57-8 ]

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

Application In Synthesis of [ 17880-57-8 ]

* 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 [ 17880-57-8 ]
  • Downstream synthetic route of [ 17880-57-8 ]

[ 17880-57-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 29682-15-3 ]
  • [ 17880-57-8 ]
Reference: [1] Patent: WO2014/138484, 2014, A1,
[2] Patent: WO2016/22724, 2016, A1,
  • 2
  • [ 30766-11-1 ]
  • [ 17880-57-8 ]
Reference: [1] Patent: WO2014/138484, 2014, A1,
[2] Patent: WO2016/22724, 2016, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 17880-57-8 ]

Alkynes

Chemical Structure| 17880-61-4

[ 17880-61-4 ]

Methyl 5-ethynylpicolinate

Similarity: 0.92

Chemical Structure| 914950-66-6

[ 914950-66-6 ]

Methyl 6-ethynylpicolinate

Similarity: 0.70

Chemical Structure| 216444-00-7

[ 216444-00-7 ]

Methyl 6-ethynylnicotinate

Similarity: 0.69

Chemical Structure| 1379302-65-4

[ 1379302-65-4 ]

Ethyl 6-ethynylpicolinate

Similarity: 0.68

Chemical Structure| 162318-34-5

[ 162318-34-5 ]

5-Ethynyl-2,2'-bipyridine

Similarity: 0.65

Carboxylic Acids

Chemical Structure| 4434-13-3

[ 4434-13-3 ]

5-Methylpicolinic acid

Similarity: 0.88

Chemical Structure| 177359-60-3

[ 177359-60-3 ]

5-Methylpicolinic acid hydrochloride

Similarity: 0.86

Chemical Structure| 39977-41-8

[ 39977-41-8 ]

5-(Hydroxymethyl)picolinic acid

Similarity: 0.83

Chemical Structure| 770-08-1

[ 770-08-1 ]

5-Ethylpicolinic acid

Similarity: 0.83

Chemical Structure| 98-98-6

[ 98-98-6 ]

2-Pyridinecarboxylic acid

Similarity: 0.82

Related Parent Nucleus of
[ 17880-57-8 ]

Pyridines

Chemical Structure| 17880-61-4

[ 17880-61-4 ]

Methyl 5-ethynylpicolinate

Similarity: 0.92

Chemical Structure| 4434-13-3

[ 4434-13-3 ]

5-Methylpicolinic acid

Similarity: 0.88

Chemical Structure| 177359-60-3

[ 177359-60-3 ]

5-Methylpicolinic acid hydrochloride

Similarity: 0.86

Chemical Structure| 39977-41-8

[ 39977-41-8 ]

5-(Hydroxymethyl)picolinic acid

Similarity: 0.83

Chemical Structure| 770-08-1

[ 770-08-1 ]

5-Ethylpicolinic acid

Similarity: 0.83