N-(3-aminopropyl)-5-methylpyridin-2-amine dihydrochloride

• ChemBase ID: 274295
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: n1c(NCCCN)ccc(c1)C.Cl.Cl
• Canonical SMILES: NCCCNc1ccc(cn1)C.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-8-3-4-9(12-7-8)11-6-2-5-10;;/h3-4,7H,2,5-6,10H2,1H3,(H,11,12);2*1H
• InChIKey: IQPGTNYZXKXNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-5-methylpyridin-2-amine dihydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-5-methylpyridin-2-amine dihydrochloride
• Synonyms: N-(3-aminopropyl)-5-methylpyridin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18483418
• PubChem SID: 164330205
• PubChem CID: 47000775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6311743
• LogD (pH = 7.4): -1.8727362
• Log P: 0.5992064
• Molar Refractivity: 52.2648 cm^3
• Polarizability: 19.390629 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%