4-Aminophenylboronic acid pinacol ester

Cat. No.: PI214360733

Product Details Other Identifiers Computed Properties

CAS	214360-73-3
Synonyms	4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Purity	98%
Molecular Formula	C12H18BNO2
Linear Formula	(CH3)4C2BO2C6H4NH2
Molecular Weight	219.09
Molar Refractivity	67.32

Pubchem ID	2734620
InChI Key	ZANPJXNYBVVNSD-UHFFFAOYSA-N
MDL Number	MFCD02093721

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	1
Topological Polar Surface Area	44.48 Å²
Heavy Atom Count	16
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.5
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	2.23
Log Po/w (WLOGP)	1.58
Log Po/w (MLOGP)	1.13
Log Po/w (SILICOS-IT)	1.12
Consensus Log Po/w	1.21
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.05 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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.75

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