Methyl 3-chloro-3-oxopropanoate

Cat. No.: PI37517810

Product Details Other Identifiers Computed Properties

CAS	37517-81-0
Purity	95%
Molecular Formula	C4H5ClO3
Linear Formula	CH3OC(O)CH2COCl
Molecular Weight	136.53
Molar Refractivity	27.62

Pubchem ID	123460
InChI Key	UTBCRHAMJFMIIR-UHFFFAOYSA-N
MDL Number	MFCD00013657

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	3
Topological Polar Surface Area	43.37 Å²
Heavy Atom Count	8
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.5
Log Po/w (iLOGP)	1.32
Log Po/w (XLOGP3)	0.61
Log Po/w (WLOGP)	0.31
Log Po/w (MLOGP)	-0.09
Log Po/w (SILICOS-IT)	0.64
Consensus Log Po/w	0.56
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.7 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.44

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