Home Cart 0 Sign in  
X

[ CAS No. 1243391-44-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1243391-44-7
Chemical Structure| 1243391-44-7
Chemical Structure| 1243391-44-7
Structure of 1243391-44-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1243391-44-7 ]

Related Doc. of [ 1243391-44-7 ]

Alternatived Products of [ 1243391-44-7 ]

Product Details of [ 1243391-44-7 ]

CAS No. :1243391-44-7 MDL No. :MFCD16999961
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CPGNRCZMIIWDPZ-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :69648375
Synonyms :

Calculated chemistry of [ 1243391-44-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.22
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.606 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.127 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.35 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1243391-44-7 ]

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:

Application In Synthesis of [ 1243391-44-7 ]

* 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 [ 1243391-44-7 ]
  • Downstream synthetic route of [ 1243391-44-7 ]

[ 1243391-44-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1243391-44-7 ]
  • [ 162401-62-9 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 23, p. 3598 - 3602
[2] Synthesis (Germany), 2012, vol. 44, # 23, p. 3598 - 3602
  • 2
  • [ 1392191-29-5 ]
  • [ 1243391-44-7 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 23, p. 3598 - 3602
  • 3
  • [ 58123-77-6 ]
  • [ 1243391-44-7 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 23, p. 3598 - 3602
  • 4
  • [ 157942-12-6 ]
  • [ 1243391-44-7 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 23, p. 3598 - 3602
Recommend Products
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 1243391-44-7 ]

Roflumilast Related Intermediates

Chemical Structure| 1895-39-2

[ 1895-39-2 ]

Sodium 2-chloro-2,2-difluoroacetate

Chemical Structure| 22889-78-7

[ 22889-78-7 ]

3,5-Dichloropyridin-4-amine

Chemical Structure| 151103-09-2

[ 151103-09-2 ]

3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde

Chemical Structure| 99-50-3

[ 99-50-3 ]

3,4-Dihydroxybenzoic acid

Chemical Structure| 58123-77-6

[ 58123-77-6 ]

3-Hydroxy-4-iodobenzoic acid

Related Functional Groups of
[ 1243391-44-7 ]

Aryls

Chemical Structure| 1883347-32-7

[ 1883347-32-7 ]

4-Acetoxy-3-(cyclopropylmethoxy)benzoic acid

Similarity: 0.94

Chemical Structure| 1570-05-4

[ 1570-05-4 ]

3,4-Bis(benzyloxy)benzoic acid

Similarity: 0.94

Chemical Structure| 1354549-24-8

[ 1354549-24-8 ]

Methyl 3-methoxy-4-((4-methoxybenzyl)oxy)benzoate

Similarity: 0.92

Chemical Structure| 56441-97-5

[ 56441-97-5 ]

Methyl 4-(benzyloxy)-3-methoxybenzoate

Similarity: 0.92

Chemical Structure| 177429-27-5

[ 177429-27-5 ]

Ethyl 4-(benzyloxy)-3-hydroxybenzoate

Similarity: 0.91

Ethers

Chemical Structure| 1883347-32-7

[ 1883347-32-7 ]

4-Acetoxy-3-(cyclopropylmethoxy)benzoic acid

Similarity: 0.94

Chemical Structure| 1570-05-4

[ 1570-05-4 ]

3,4-Bis(benzyloxy)benzoic acid

Similarity: 0.94

Chemical Structure| 1354549-24-8

[ 1354549-24-8 ]

Methyl 3-methoxy-4-((4-methoxybenzyl)oxy)benzoate

Similarity: 0.92

Chemical Structure| 56441-97-5

[ 56441-97-5 ]

Methyl 4-(benzyloxy)-3-methoxybenzoate

Similarity: 0.92

Chemical Structure| 177429-27-5

[ 177429-27-5 ]

Ethyl 4-(benzyloxy)-3-hydroxybenzoate

Similarity: 0.91

Carboxylic Acids

Chemical Structure| 1883347-32-7

[ 1883347-32-7 ]

4-Acetoxy-3-(cyclopropylmethoxy)benzoic acid

Similarity: 0.94

Chemical Structure| 1570-05-4

[ 1570-05-4 ]

3,4-Bis(benzyloxy)benzoic acid

Similarity: 0.94

Chemical Structure| 4442-54-0

[ 4442-54-0 ]

2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid

Similarity: 0.92

Chemical Structure| 30762-06-2

[ 30762-06-2 ]

4-Phenethoxybenzoic acid

Similarity: 0.88

Chemical Structure| 121-34-6

[ 121-34-6 ]

4-Hydroxy-3-methoxybenzoic acid

Similarity: 0.88