Home Cart 0 Sign in  
X

[ CAS No. 4869-45-8 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4869-45-8
Chemical Structure| 4869-45-8
Chemical Structure| 4869-45-8
Structure of 4869-45-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 4869-45-8 ]

Related Doc. of [ 4869-45-8 ]

Alternatived Products of [ 4869-45-8 ]

Product Details of [ 4869-45-8 ]

CAS No. :4869-45-8 MDL No. :MFCD09901808
Formula : C7H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OQOZKHDSUDJUDR-UHFFFAOYSA-N
M.W :184.15 Pubchem ID :13052842
Synonyms :

Calculated chemistry of [ 4869-45-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.45
TPSA : 81.3 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) : -7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.84
Log Po/w (XLOGP3) : -0.32
Log Po/w (WLOGP) : -1.22
Log Po/w (MLOGP) : -0.71
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : -0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 16.2 mg/ml ; 0.088 mol/l
Class : Very soluble
Log S (Ali) : -0.93
Solubility : 21.8 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.04
Solubility : 200.0 mg/ml ; 1.08 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 4869-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4869-45-8 ]

* 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 [ 4869-45-8 ]
  • Downstream synthetic route of [ 4869-45-8 ]

[ 4869-45-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4401-71-2 ]
  • [ 4869-45-8 ]
  • [ 4869-46-9 ]
  • [ 14181-46-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1997, vol. 74, # 1, p. 42 - 42
  • 2
  • [ 4401-71-2 ]
  • [ 23450-35-3 ]
  • [ 4869-45-8 ]
  • [ 38645-23-7 ]
  • [ 4869-46-9 ]
  • [ 14181-46-5 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1996, vol. 35, # 12, p. 1267 - 1270
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4869-45-8 ]

Amides

Chemical Structure| 14383-42-7

[ 14383-42-7 ]

1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 1.00

Chemical Structure| 1242281-85-1

[ 1242281-85-1 ]

1-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 1242282-11-6

[ 1242282-11-6 ]

2,4-Dioxo-1-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 51727-06-1

[ 51727-06-1 ]

3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 88468-97-7

[ 88468-97-7 ]

Methyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Similarity: 0.95

Carboxylic Acids

Chemical Structure| 14383-42-7

[ 14383-42-7 ]

1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 1.00

Chemical Structure| 1242281-85-1

[ 1242281-85-1 ]

1-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 1242282-11-6

[ 1242282-11-6 ]

2,4-Dioxo-1-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 51727-06-1

[ 51727-06-1 ]

3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 773870-74-9

[ 773870-74-9 ]

6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.94

Related Parent Nucleus of
[ 4869-45-8 ]

Pyrimidines

Chemical Structure| 14383-42-7

[ 14383-42-7 ]

1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 1.00

Chemical Structure| 1242281-85-1

[ 1242281-85-1 ]

1-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 1242282-11-6

[ 1242282-11-6 ]

2,4-Dioxo-1-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 51727-06-1

[ 51727-06-1 ]

3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Similarity: 0.98

Chemical Structure| 88468-97-7

[ 88468-97-7 ]

Methyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Similarity: 0.95