2-(2-amino-2-methylbutoxy)-3-chloropyridine hydrochloride

• ChemBase ID: 241252
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: c1(ncccc1Cl)OCC(N)(CC)C.Cl
• Canonical SMILES: CCC(COc1ncccc1Cl)(N)C.Cl
• InChI: InChI=1S/C10H15ClN2O.ClH/c1-3-10(2,12)7-14-9-8(11)5-4-6-13-9;/h4-6H,3,7,12H2,1-2H3;1H
• InChIKey: JEUOMKJHDVGTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylbutoxy)-3-chloropyridine hydrochloride
• IUPAC Traditional name: 2-(2-amino-2-methylbutoxy)-3-chloropyridine hydrochloride
• Synonyms: 2-(2-amino-2-methylbutoxy)-3-chloropyridine hydrochloride

Database IDs

• MDL Number: MFCD22421840
• PubChem SID: 164297162
• PubChem CID: 71756745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79174626
• LogD (pH = 7.4): -0.10096458
• Log P: 2.2190945
• Molar Refractivity: 57.0134 cm^3
• Polarizability: 22.749191 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%