5-[(dimethylamino)methyl]pyridin-2-amine dihydrochloride

• ChemBase ID: 236635
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1c(N)ccc(c1)CN(C)C.Cl.Cl
• Canonical SMILES: CN(Cc1ccc(nc1)N)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-11(2)6-7-3-4-8(9)10-5-7;;/h3-5H,6H2,1-2H3,(H2,9,10);2*1H
• InChIKey: XISWPVOSJWXTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]pyridin-2-amine dihydrochloride
• IUPAC Traditional name: 5-[(dimethylamino)methyl]pyridin-2-amine dihydrochloride
• Synonyms: 5-[(dimethylamino)methyl]pyridin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369828
• PubChem SID: 164292545
• PubChem CID: 71755749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4353013
• LogD (pH = 7.4): -0.65013474
• Log P: 0.46250173
• Molar Refractivity: 47.4577 cm^3
• Polarizability: 17.621042 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%