2-[chloro(2H2)methyl]-4-(2H3)methoxy-3-methoxy(2H2)pyridine hydrochloride

• ChemBase ID: 164395
• Molecular Formular: C8H11Cl2NO2
• Molecular Mass: 224.08444
• Monoisotopic Mass: 223.01668396
• SMILES: c1(ccnc(c1OC)CCl)OC.Cl
• Canonical SMILES: COc1c(OC)ccnc1CCl.Cl
• InChI: InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
• InChIKey: YYRIKJFWBIEEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[chloro(^2H₂)methyl]-4-(^2H₃)methoxy-3-methoxy(^2H₂)pyridine hydrochloride
• IUPAC Traditional name: 2-[chloro(^2H₂)methyl]-4-(^2H₃)methoxy-3-methoxy(^2H₂)pyridine hydrochloride
• Synonyms: 2-Chloromethyl-3,4-dimethoxypyridine-d7, Hydrochloride

Database IDs

• PubChem SID: 162258530
• PubChem CID: 45038650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89094085
• LogD (pH = 7.4): 1.1053092
• Log P: 1.1089449
• Molar Refractivity: 46.1722 cm^3
• Polarizability: 18.185745 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid