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[ CAS No. 72762-00-6 ] {[proInfo.proName]}

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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| 72762-00-6
Chemical Structure| 72762-00-6
Structure of 72762-00-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 72762-00-6 ]

CAS No. :72762-00-6 MDL No. :MFCD00006268
Formula : C5H5NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :UBQKCCHYAOITMY-UHFFFAOYSA-N
M.W : 95.10 Pubchem ID :8871
Synonyms :

Calculated chemistry of [ 72762-00-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.26
TPSA : 33.12 ?2

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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 2.5 mg/ml ; 0.0263 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 7.6 mg/ml ; 0.0799 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 4.14 mg/ml ; 0.0436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 72762-00-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:
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