Home Cart 0 Sign in  
X

[ CAS No. 54013-05-7 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 54013-05-7
Chemical Structure| 54013-05-7
Chemical Structure| 54013-05-7
Structure of 54013-05-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 54013-05-7 ]

Related Doc. of [ 54013-05-7 ]

Alternatived Products of [ 54013-05-7 ]

Product Details of [ 54013-05-7 ]

CAS No. :54013-05-7 MDL No. :MFCD18416676
Formula : C8H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JTQJUMVUSYTYOF-UHFFFAOYSA-N
M.W :182.18 g/mol Pubchem ID :21828941
Synonyms :

Calculated chemistry of [ 54013-05-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.61
TPSA : 61.31 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : -0.35
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.87 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.5 mg/ml ; 0.00824 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 0.999 mg/ml ; 0.00548 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 54013-05-7 ]

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:
Historical Records

Related Functional Groups of
[ 54013-05-7 ]

Ethers

Chemical Structure| 23813-24-3

[ 23813-24-3 ]

Methyl 6-methoxy-2-pyrazinecarboxylate

Similarity: 0.97

Chemical Structure| 40155-42-8

[ 40155-42-8 ]

5-Methoxypyrazine-2-carboxylic acid

Similarity: 0.89

Chemical Structure| 67845-28-7

[ 67845-28-7 ]

2-Methyl-6-propoxypyrazine

Similarity: 0.67

Chemical Structure| 4774-15-6

[ 4774-15-6 ]

2,6-Dimethoxypyrazine

Similarity: 0.59

Chemical Structure| 26256-72-4

[ 26256-72-4 ]

Methyl 6-methoxypicolinate

Similarity: 0.58

Esters

Chemical Structure| 23813-24-3

[ 23813-24-3 ]

Methyl 6-methoxy-2-pyrazinecarboxylate

Similarity: 0.97

Chemical Structure| 13924-95-3

[ 13924-95-3 ]

Methyl 5-hydroxypyrazine-2-carboxylate

Similarity: 0.89

Chemical Structure| 6924-68-1

[ 6924-68-1 ]

Ethyl pyrazine-2-carboxylate

Similarity: 0.79

Chemical Structure| 6164-79-0

[ 6164-79-0 ]

Methyl 2-pyrazinecarboxylate

Similarity: 0.75

Chemical Structure| 54013-06-8

[ 54013-06-8 ]

Ethyl 5-aminopyrazine-2-carboxylate

Similarity: 0.72

Related Parent Nucleus of
[ 54013-05-7 ]

Pyrazines

Chemical Structure| 23813-24-3

[ 23813-24-3 ]

Methyl 6-methoxy-2-pyrazinecarboxylate

Similarity: 0.97

Chemical Structure| 13924-95-3

[ 13924-95-3 ]

Methyl 5-hydroxypyrazine-2-carboxylate

Similarity: 0.89

Chemical Structure| 40155-42-8

[ 40155-42-8 ]

5-Methoxypyrazine-2-carboxylic acid

Similarity: 0.89

Chemical Structure| 6924-68-1

[ 6924-68-1 ]

Ethyl pyrazine-2-carboxylate

Similarity: 0.79

Chemical Structure| 6164-79-0

[ 6164-79-0 ]

Methyl 2-pyrazinecarboxylate

Similarity: 0.75