2-N-(propan-2-yl)pyridine-2,5-diamine dihydrochloride

• ChemBase ID: 263627
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1c(NC(C)C)ccc(c1)N.Cl.Cl
• Canonical SMILES: CC(Nc1ccc(cn1)N)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-6(2)11-8-4-3-7(9)5-10-8;;/h3-6H,9H2,1-2H3,(H,10,11);2*1H
• InChIKey: BDDGGYFYQLILRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(propan-2-yl)pyridine-2,5-diamine dihydrochloride
• IUPAC Traditional name: 2-N-isopropylpyridine-2,5-diamine dihydrochloride
• Synonyms: 2-N-(propan-2-yl)pyridine-2,5-diamine dihydrochloride

Database IDs

• MDL Number: MFCD13196136
• PubChem SID: 164319537
• PubChem CID: 45792385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4620967
• LogD (pH = 7.4): 0.61371773
• Log P: 0.7672661
• Molar Refractivity: 48.2762 cm^3
• Polarizability: 17.232159 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%