2-(3,4-Dimethoxyphenyl)acetyl chloride

Cat. No.: PI10313607

Product Details Other Identifiers Computed Properties

CAS	10313-60-7
Purity	97%
Molecular Formula	C10H11ClO3
Linear Formula	(CH3O)2C6H3CH2COCl
Molecular Weight	214.65
Molar Refractivity	54.2

Pubchem ID	3604458
InChI Key	QBJIMTPENIGDOG-UHFFFAOYSA-N
MDL Number	MFCD00009674

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	35.53 Å²
Heavy Atom Count	14
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.3
Log Po/w (iLOGP)	2.18
Log Po/w (XLOGP3)	1.94
Log Po/w (WLOGP)	2.01
Log Po/w (MLOGP)	1.42
Log Po/w (SILICOS-IT)	2.71
Consensus Log Po/w	2.05
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.23 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.68

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