Methyl 3-amino-2-bromobenzoate

Name: Methyl 3-amino-2-bromobenzoate
SKU: PI106896484
Rating: 5 (1 reviews)

Cat. No.: PI106896484

Product Details Other Identifiers Computed Properties

CAS	106896-48-4
Purity	97%
Molecular Formula	C8H8BrNO2
Molecular Weight	230.06
Molar Refractivity	49.83

Pubchem ID	13574117
InChI Key	NIXWZYZFLFEHMB-UHFFFAOYSA-N
MDL Number	MFCD03844437

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	2
Topological Polar Surface Area	52.32 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.12
Log Po/w (iLOGP)	1.91
Log Po/w (XLOGP3)	1.78
Log Po/w (WLOGP)	1.83
Log Po/w (MLOGP)	2.06
Log Po/w (SILICOS-IT)	1.65
Consensus Log Po/w	1.85
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.44 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	1.49

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