4-Phenylbutanoylchloride

Cat. No.: PI18496543

Product Details Other Identifiers Computed Properties

CAS	18496-54-3
Purity	98%
Molecular Formula	C10H11ClO
Linear Formula	C6H5(CH2)3COCl
Molecular Weight	182.65
Molar Refractivity	50.83

Pubchem ID	11789865
InChI Key	VQDQISMDUHBUFF-UHFFFAOYSA-N
MDL Number	MFCD00798080

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	4
Topological Polar Surface Area	17.07 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.3
Log Po/w (iLOGP)	2.26
Log Po/w (XLOGP3)	3.4
Log Po/w (WLOGP)	2.77
Log Po/w (MLOGP)	2.69
Log Po/w (SILICOS-IT)	3.35
Consensus Log Po/w	2.89
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.0 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.22

* Our products are for research use only.

Get in Touch

We’re glad to help you with your products and services demands. For any inquiry, question or recommendation, please send an email to or fill out the following form.

Name *

Phone

Email *

Address *

Products & Service of Interest *

Project Description

Verification Code *