4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine hydrochloride

• ChemBase ID: 291454
• Molecular Formular: C10H14BCl2NO2
• Molecular Mass: 261.94066
• Monoisotopic Mass: 261.04946445
• SMILES: CC1(C)COB(c2c(Cl)ccnc2)OC1.Cl
• Canonical SMILES: CC1(C)COB(OC1)c1cnccc1Cl.Cl
• InChI: InChI=1S/C10H13BClNO2.ClH/c1-10(2)6-14-11(15-7-10)8-5-13-4-3-9(8)12;/h3-5H,6-7H2,1-2H3;1H
• InChIKey: MDNNNTJUUDKULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine hydrochloride
• IUPAC Traditional name: 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine hydrochloride
• Synonyms: 4-Chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine hydrochloride

Database IDs

• CAS Number: 1150271-27-4
• MDL Number: MFCD12198830
• PubChem SID: 180676985
• PubChem CID: 46739485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2826405
• LogD (pH = 7.4): 3.283884
• Log P: 3.2839
• Molar Refractivity: 53.8717 cm^3
• Polarizability: 23.153414 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%