Home Cart 0 Sign in  

[ CAS No. 765-85-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 765-85-5
Chemical Structure| 765-85-5
Structure of 765-85-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 765-85-5 ]

Related Doc. of [ 765-85-5 ]

Alternatived Products of [ 765-85-5 ]

Product Details of [ 765-85-5 ]

CAS No. :765-85-5 MDL No. :MFCD00095142
Formula : C6H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CBTGNLZUIZHUHY-UHFFFAOYSA-N
M.W : 114.14 Pubchem ID :136594
Synonyms :

Calculated chemistry of [ 765-85-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.13
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 8.76 mg/ml ; 0.0767 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 6.34 mg/ml ; 0.0555 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 19.0 mg/ml ; 0.167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 765-85-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501 UN#:3272
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 765-85-5 ]

* 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 [ 765-85-5 ]
  • Downstream synthetic route of [ 765-85-5 ]

[ 765-85-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50995-48-7 ]
  • [ 624-24-8 ]
  • [ 5454-83-1 ]
  • [ 765-85-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1983, # 11, p. 2401 - 2416
[2] Journal of Chemical Research, Miniprint, 1983, # 11, p. 2401 - 2416
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 765-85-5 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 116569-00-7

[ 116569-00-7 ]

3-(Methoxycarbonyl)cyclobutane-1-carboxylic acid

Similarity: 1.00

Chemical Structure| 1401103-71-6

[ 1401103-71-6 ]

trans-3-(Methoxycarbonyl)cyclobutanecarboxylic acid

Similarity: 1.00

Chemical Structure| 142733-61-7

[ 142733-61-7 ]

cis-3-(Methoxycarbonyl)cyclobutanecarboxylic acid

Similarity: 1.00

Chemical Structure| 2607-03-6

[ 2607-03-6 ]

cis-Dimethyl cyclobutane-1,2-dicarboxylate

Similarity: 1.00

Chemical Structure| 904236-21-1

[ 904236-21-1 ]

2-(Methoxycarbonyl)cyclobutanecarboxylic acid

Similarity: 1.00

Esters

Chemical Structure| 116569-00-7

[ 116569-00-7 ]

3-(Methoxycarbonyl)cyclobutane-1-carboxylic acid

Similarity: 1.00

Chemical Structure| 1401103-71-6

[ 1401103-71-6 ]

trans-3-(Methoxycarbonyl)cyclobutanecarboxylic acid

Similarity: 1.00

Chemical Structure| 142733-61-7

[ 142733-61-7 ]

cis-3-(Methoxycarbonyl)cyclobutanecarboxylic acid

Similarity: 1.00

Chemical Structure| 2607-03-6

[ 2607-03-6 ]

cis-Dimethyl cyclobutane-1,2-dicarboxylate

Similarity: 1.00

Chemical Structure| 904236-21-1

[ 904236-21-1 ]

2-(Methoxycarbonyl)cyclobutanecarboxylic acid

Similarity: 1.00