Ethyl 2-chloroacetoacetate

Name: Ethyl 2-chloroacetoacetate
SKU: PI609154
Rating: 5 (1 reviews)

Cat. No.: PI609154

Product Details Other Identifiers Computed Properties

CAS	609-15-4
Purity	98%
Molecular Formula	C6H9ClO3
Linear Formula	C5H6O2HClOCH2
Molecular Weight	164.59
Molar Refractivity	37.24

Pubchem ID	11858
InChI Key	RDULEYWUGKOCMR-UHFFFAOYSA-N
MDL Number	MFCD00009141

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	10
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.67
Log Po/w (iLOGP)	1.68
Log Po/w (XLOGP3)	1.06
Log Po/w (WLOGP)	0.75
Log Po/w (MLOGP)	0.64
Log Po/w (SILICOS-IT)	1.18
Consensus Log Po/w	1.06
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.55 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	2.31

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