Home Cart 0 Sign in  

[ CAS No. 38076-77-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38076-77-6
Chemical Structure| 38076-77-6
Structure of 38076-77-6 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 38076-77-6 ]

Related Doc. of [ 38076-77-6 ]

Alternatived Products of [ 38076-77-6 ]
Product Citations

Product Details of [ 38076-77-6 ]

CAS No. :38076-77-6 MDL No. :MFCD11227183
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XPFTYBICSCXZSW-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :12387728
Synonyms :

Calculated chemistry of [ 38076-77-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.99
TPSA : 70.16 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 6.31 mg/ml ; 0.0412 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.43 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 3.22 mg/ml ; 0.021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 38076-77-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 38076-77-6 ]

Amides

Chemical Structure| 1823930-52-4

[ 1823930-52-4 ]

1,5-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.95

Chemical Structure| 609-71-2

[ 609-71-2 ]

2-Oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.93

Chemical Structure| 51727-05-0

[ 51727-05-0 ]

5,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.92

Chemical Structure| 889939-68-8

[ 889939-68-8 ]

6-Ethyl-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.90

Chemical Structure| 98996-38-4

[ 98996-38-4 ]

4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.89

Carboxylic Acids

Chemical Structure| 1823930-52-4

[ 1823930-52-4 ]

1,5-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.95

Chemical Structure| 609-71-2

[ 609-71-2 ]

2-Oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.93

Chemical Structure| 51727-05-0

[ 51727-05-0 ]

5,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.92

Chemical Structure| 889939-68-8

[ 889939-68-8 ]

6-Ethyl-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.90

Chemical Structure| 98996-38-4

[ 98996-38-4 ]

4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.89

Related Parent Nucleus of
[ 38076-77-6 ]

Pyridines

Chemical Structure| 1823930-52-4

[ 1823930-52-4 ]

1,5-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.95

Chemical Structure| 609-71-2

[ 609-71-2 ]

2-Oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.93

Chemical Structure| 51727-05-0

[ 51727-05-0 ]

5,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.92

Chemical Structure| 889939-68-8

[ 889939-68-8 ]

6-Ethyl-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.90

Chemical Structure| 98996-38-4

[ 98996-38-4 ]

4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Similarity: 0.89

; ;