2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

• ChemBase ID: 87569
• Molecular Formular: C11H16BClN2O2
• Molecular Mass: 254.52094
• Monoisotopic Mass: 254.09933584
• SMILES: O1B(c2cnc(c(c2)N)Cl)OC(C1(C)C)(C)C
• Canonical SMILES: Clc1ncc(cc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BClN2O2/c1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7/h5-6H,14H2,1-4H3
• InChIKey: OTPWQANCPKJXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
• IUPAC Traditional name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
• Synonyms: 3-Amino-2-chloropyridine-5-boronic acid, pinacol ester; 3-Amino-2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Amino-6-chloropyridine-3-boronic acid, pinacol ester; 3-Amino-2-chloropyridine-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 1073354-96-7
• MDL Number: MFCD09260487
• PubChem SID: 162074609
• PubChem CID: 43811066

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6939971
• LogD (pH = 7.4): 2.694
• Log P: 2.694
• Molar Refractivity: 64.1227 cm^3
• Polarizability: 26.199444 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%