N-(2-aminoethyl)pyrimidin-2-amine hydrochloride

• ChemBase ID: 256859
• Molecular Formular: C6H11ClN4
• Molecular Mass: 174.63134
• Monoisotopic Mass: 174.06722405
• SMILES: c1(ncccn1)NCCN.Cl
• Canonical SMILES: NCCNc1ncccn1.Cl
• InChI: InChI=1S/C6H10N4.ClH/c7-2-5-10-6-8-3-1-4-9-6;/h1,3-4H,2,5,7H2,(H,8,9,10);1H
• InChIKey: VZDZDNYQOUACSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyrimidin-2-amine hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)pyrimidin-2-amine hydrochloride
• Synonyms: N-(2-aminoethyl)-N-pyrimidin-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11099500
• PubChem SID: 164312769
• PubChem CID: 22118700

CALCULATED PROPERTIES

• Acid pKa: 15.29572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5942345
• LogD (pH = 7.4): -2.7502785
• Log P: -0.59568423
• Molar Refractivity: 40.8119 cm^3
• Polarizability: 14.888178 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.191

Product Information

• Purity: 95%