N-(3-aminopropyl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 259407
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: c1(ncccn1)NCCCN.Cl.Cl
• Canonical SMILES: NCCCNc1ncccn1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c8-3-1-4-9-7-10-5-2-6-11-7;;/h2,5-6H,1,3-4,8H2,(H,9,10,11);2*1H
• InChIKey: CQBBJGRUZAWXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858037
• PubChem SID: 164315317
• PubChem CID: 23187251

CALCULATED PROPERTIES

• Acid pKa: 15.849313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5503817
• LogD (pH = 7.4): -2.8607
• Log P: -0.53572446
• Molar Refractivity: 45.6773 cm^3
• Polarizability: 16.727875 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.184

Product Information

• Purity: 95%