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[ CAS No. 874289-59-5 ] {[proInfo.proName]}

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Chemical Structure| 874289-59-5
Chemical Structure| 874289-59-5
Structure of 874289-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874289-59-5 ]

CAS No. :874289-59-5 MDL No. :MFCD08436038
Formula : C9H11BFNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UIALQZJYMDELNI-UHFFFAOYSA-N
M.W : 227.00 Pubchem ID :44717485
Synonyms :

Calculated chemistry of [ 874289-59-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.21
TPSA : 70.0 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) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : -1.26
Consensus Log Po/w : -0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 6.67 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 7.74 mg/ml ; 0.0341 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.38
Solubility : 9.57 mg/ml ; 0.0422 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 874289-59-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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