Methyl propiolate

Name: Methyl propiolate
SKU: PI922678
Rating: 5 (1 reviews)

Catalog NumberPI922678

CAS Number922-67-8

CategoryAnticonvulsants Intermediates

Product Details

Purity	98%
Molecular Formula	C4H4O2
Linear Formula	CHCC(O)OCH3
Molecular Weight	84.07
Molar Refractivity	20.79

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Other Identifiers

Pubchem ID	13536
InChI Key	IMAKHNTVDGLIRY-UHFFFAOYSA-N
MDL Number	MFCD00008572

Computed Properties

Aromatic Heavy Atoms Number	0
BBB Permeant	No
Bioavailability Score	0.55
Brenk	2.0 alert
Consensus Log Po/w	0.51
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.25
Ghose	None
GI Absorption	High
Heavy Atom Count	6
Hydrogen Bond Acceptor Count	2.0
Hydrogen Bond Donor Count	0.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-6.39 cm/s
Log Po/w (iLOGP)	1.6
Log Po/w (MLOGP)	0.38
Log Po/w (SILICOS-IT)	0.11
Log Po/w (WLOGP)	-0.13
Log Po/w (XLOGP3)	0.6
Muegge	2.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	1
Synthetic Accessibility	1.95
Topological Polar Surface Area	26.3 Å²
Veber	0.0

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