Home Cart 0 Sign in  
X

[ CAS No. 10128-72-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 10128-72-0
Chemical Structure| 10128-72-0
Chemical Structure| 10128-72-0
Structure of 10128-72-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 10128-72-0 ]

Related Doc. of [ 10128-72-0 ]

Alternatived Products of [ 10128-72-0 ]

Product Details of [ 10128-72-0 ]

CAS No. :10128-72-0 MDL No. :MFCD00661299
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OJRUFSZEJPZKQV-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :12414071
Synonyms :

Calculated chemistry of [ 10128-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 59.42 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.61 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 2.83 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.73 mg/ml ; 0.0309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 10128-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10128-72-0 ]

* 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 [ 10128-72-0 ]
  • Downstream synthetic route of [ 10128-72-0 ]

[ 10128-72-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 10128-71-9 ]
  • [ 10128-72-0 ]
Reference: [1] Journal of Molecular Structure, 2007, vol. 844-845, p. 300 - 307
[2] Tetrahedron, 1958, vol. 3, p. 49,56
[3] Patent: WO2013/102145, 2013, A1, . Location in patent: Paragraph 0159
[4] Patent: US2015/344483, 2015, A1, . Location in patent: Paragraph 0337; 0338
  • 2
  • [ 55279-30-6 ]
  • [ 10128-72-0 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 547,553
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 10128-72-0 ]

Alcohols

Chemical Structure| 10128-71-9

[ 10128-71-9 ]

3-Hydroxyisonicotinic acid

Similarity: 0.92

Chemical Structure| 1849-54-3

[ 1849-54-3 ]

3-Hydroxyisonicotinaldehyde

Similarity: 0.82

Chemical Structure| 79398-27-9

[ 79398-27-9 ]

Methyl 4,6-dihydroxynicotinate

Similarity: 0.79

Chemical Structure| 6975-44-6

[ 6975-44-6 ]

Ethyl 4,6-dihydroxynicotinate

Similarity: 0.76

Chemical Structure| 66171-50-4

[ 66171-50-4 ]

Methyl 6-hydroxynicotinate

Similarity: 0.75

Esters

Chemical Structure| 2459-09-8

[ 2459-09-8 ]

Methyl isonicotinate

Similarity: 0.85

Chemical Structure| 1570-45-2

[ 1570-45-2 ]

Ethyl isonicotinate

Similarity: 0.82

Chemical Structure| 10177-32-9

[ 10177-32-9 ]

Methyl 4-Methoxynicotinate

Similarity: 0.81

Chemical Structure| 16830-24-3

[ 16830-24-3 ]

Methyl 2-methylisonicotinate

Similarity: 0.80

Chemical Structure| 79398-27-9

[ 79398-27-9 ]

Methyl 4,6-dihydroxynicotinate

Similarity: 0.79

Related Parent Nucleus of
[ 10128-72-0 ]

Pyridines

Chemical Structure| 78790-88-2

[ 78790-88-2 ]

3-Ethoxyisonicotinic acid

Similarity: 0.92

Chemical Structure| 10128-71-9

[ 10128-71-9 ]

3-Hydroxyisonicotinic acid

Similarity: 0.92

Chemical Structure| 2459-09-8

[ 2459-09-8 ]

Methyl isonicotinate

Similarity: 0.85

Chemical Structure| 1570-45-2

[ 1570-45-2 ]

Ethyl isonicotinate

Similarity: 0.82

Chemical Structure| 1849-54-3

[ 1849-54-3 ]

3-Hydroxyisonicotinaldehyde

Similarity: 0.82