Ethyl 3-bromo-2-oxopropanoate

Name: Ethyl 3-bromo-2-oxopropanoate
SKU: PI70235
Rating: 5 (1 reviews)

Cat. No.: PI70235

Product Details Other Identifiers Computed Properties

CAS	70-23-5
Purity	80%
Molecular Formula	C5H7BrO3
Linear Formula	BrCH2COCO2C2H5
Molecular Weight	195.01
Molar Refractivity	35.5

Pubchem ID	66144
InChI Key	VICYTAYPKBLQFB-UHFFFAOYSA-N
MDL Number	MFCD00000204

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	43.37 Å²
Heavy Atom Count	9
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.6
Log Po/w (iLOGP)	1.48
Log Po/w (XLOGP3)	1.16
Log Po/w (WLOGP)	0.51
Log Po/w (MLOGP)	0.46
Log Po/w (SILICOS-IT)	1.01
Consensus Log Po/w	0.93
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.67 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.99

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