(3-chloro-2-hydroxypropyl)trimethylazanium

• ChemBase ID: 815911
• Molecular Formular: C6H15ClNO+
• Molecular Mass: 152.6424
• Monoisotopic Mass: 152.08421679
• SMILES: C(C(CCl)O)[N+](C)(C)C
• Canonical SMILES: ClCC(C[N+](C)(C)C)O
• InChI: InChI=1S/C6H15ClNO/c1-8(2,3)5-6(9)4-7/h6,9H,4-5H2,1-3H3/q+1
• InChIKey: XIUCEANTZSXBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-hydroxypropyl)trimethylazanium
• IUPAC Traditional name: (3-chloro-2-hydroxypropyl)trimethylazanium
• Synonyms: 3-CHLORO-2-HYDROXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM

CALCULATED PROPERTIES

• Acid pKa: 12.617629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.9380116
• LogD (pH = 7.4): -3.9379623
• Log P: -3.9380124
• Molar Refractivity: 51.2075 cm^3
• Polarizability: 15.710142 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%