2-Chloronicotinoyl chloride

Cat. No.: PI49609849

Product Details Other Identifiers Computed Properties

CAS	49609-84-9
Purity	95%
Molecular Formula	C6H3Cl2NO
Molecular Weight	176.00
Molar Refractivity	39.43

Pubchem ID	2774541
InChI Key	RXTRRIFWCJEMEL-UHFFFAOYSA-N
MDL Number	MFCD00051677

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	1
Topological Polar Surface Area	29.96 Å²
Heavy Atom Count	10
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
Log Po/w (iLOGP)	1.57
Log Po/w (XLOGP3)	2.32
Log Po/w (WLOGP)	2.11
Log Po/w (MLOGP)	1.0
Log Po/w (SILICOS-IT)	2.51
Consensus Log Po/w	1.9
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.73 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	1.41

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