Home Cart 0 Sign in  

[ CAS No. 6338-41-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6338-41-6
Chemical Structure| 6338-41-6
Structure of 6338-41-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 6338-41-6 ]

Related Doc. of [ 6338-41-6 ]

Alternatived Products of [ 6338-41-6 ]

Product Details of [ 6338-41-6 ]

CAS No. :6338-41-6 MDL No. :MFCD03274472
Formula : C6H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PCSKKIUURRTAEM-UHFFFAOYSA-N
M.W : 142.11 Pubchem ID :80642
Synonyms :
NSC 40739

Calculated chemistry of [ 6338-41-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.8
TPSA : 70.67 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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : -0.83
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 15.6 mg/ml ; 0.11 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 13.1 mg/ml ; 0.0922 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 23.1 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 6338-41-6 ]

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 [ 6338-41-6 ]

* 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 [ 6338-41-6 ]
  • Downstream synthetic route of [ 6338-41-6 ]

[ 6338-41-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2280-44-6 ]
  • [ 657-27-2 ]
  • [ 88-14-2 ]
  • [ 6338-41-6 ]
  • [ 34371-14-7 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 8, p. 689 - 694
  • 2
  • [ 6338-41-6 ]
  • [ 2528-00-9 ]
Reference: [1] Journal of the Chemical Society, 1944, p. 667,670
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 6338-41-6 ]

Alcohols

Chemical Structure| 6270-57-1

[ 6270-57-1 ]

Diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate

Similarity: 0.79

Chemical Structure| 56172-36-2

[ 56172-36-2 ]

5-Hydroxybenzofuran-2-carboxylic acid

Similarity: 0.77

Chemical Structure| 3857-25-8

[ 3857-25-8 ]

(5-Methylfuran-2-yl)methanol

Similarity: 0.70

Chemical Structure| 1883-75-6

[ 1883-75-6 ]

Furan-2,5-diyldimethanol

Similarity: 0.70

Chemical Structure| 68858-21-9

[ 68858-21-9 ]

4-(Hydroxymethyl)phenoxyacetic acid

Similarity: 0.63

Carboxylic Acids

Chemical Structure| 212197-74-5

[ 212197-74-5 ]

5-Cyanofuran-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 4412-96-8

[ 4412-96-8 ]

3-Methylfuran-2-carboxylic acid

Similarity: 0.84

Chemical Structure| 56172-36-2

[ 56172-36-2 ]

5-Hydroxybenzofuran-2-carboxylic acid

Similarity: 0.77

Chemical Structure| 496-41-3

[ 496-41-3 ]

Benzofuran-2-carboxylic acid

Similarity: 0.77

Chemical Structure| 3439-02-9

[ 3439-02-9 ]

4-Bromo-2-furoic acid

Similarity: 0.77

Related Parent Nucleus of
[ 6338-41-6 ]

Furans

Chemical Structure| 2527-96-0

[ 2527-96-0 ]

Methyl 5-methylfuran-2-carboxylate

Similarity: 0.93

Chemical Structure| 4282-32-0

[ 4282-32-0 ]

Dimethyl furan-2,5-dicarboxylate

Similarity: 0.93

Chemical Structure| 614-99-3

[ 614-99-3 ]

Ethyl furan-2-carboxylate

Similarity: 0.90

Chemical Structure| 53662-83-2

[ 53662-83-2 ]

Diethyl furan-2,5-dicarboxylate

Similarity: 0.90

Chemical Structure| 611-13-2

[ 611-13-2 ]

Methyl furan-2-carboxylate

Similarity: 0.90