(2-propoxypyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 243486
• Molecular Formular: C9H16Cl2N2O
• Molecular Mass: 239.14214
• Monoisotopic Mass: 238.0639685
• SMILES: n1c(cc(CN)cc1)OCCC.Cl.Cl
• Canonical SMILES: CCCOc1nccc(c1)CN.Cl.Cl
• InChI: InChI=1S/C9H14N2O.2ClH/c1-2-5-12-9-6-8(7-10)3-4-11-9;;/h3-4,6H,2,5,7,10H2,1H3;2*1H
• InChIKey: OBPPUAAEFXGPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-propoxypyridin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-propoxypyridin-4-yl)methanamine dihydrochloride
• Synonyms: (2-propoxypyridin-4-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD22578682
• PubChem SID: 164299396
• PubChem CID: 71757262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7510746
• LogD (pH = 7.4): -0.58476865
• Log P: 1.1974584
• Molar Refractivity: 48.4238 cm^3
• Polarizability: 18.997623 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%