2-(2-amino-2-methylpropoxy)-3-bromopyridine hydrochloride

• ChemBase ID: 241455
• Molecular Formular: C9H14BrClN2O
• Molecular Mass: 281.57726
• Monoisotopic Mass: 279.99780276
• SMILES: c1(ncccc1Br)OCC(N)(C)C.Cl
• Canonical SMILES: Brc1cccnc1OCC(N)(C)C.Cl
• InChI: InChI=1S/C9H13BrN2O.ClH/c1-9(2,11)6-13-8-7(10)4-3-5-12-8;/h3-5H,6,11H2,1-2H3;1H
• InChIKey: XHINVTCWNAYYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropoxy)-3-bromopyridine hydrochloride
• IUPAC Traditional name: 2-(2-amino-2-methylpropoxy)-3-bromopyridine hydrochloride
• Synonyms: 2-(2-amino-2-methylpropoxy)-3-bromopyridine hydrochloride

Database IDs

• MDL Number: MFCD22421882
• PubChem SID: 164297365
• PubChem CID: 71756793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1468859
• LogD (pH = 7.4): -0.4176991
• Log P: 1.8612802
• Molar Refractivity: 55.3074 cm^3
• Polarizability: 21.812214 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%