1-(pyrimidin-4-yl)ethan-1-amine

• ChemBase ID: 310437
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1c(C(N)C)ccnc1
• Canonical SMILES: CC(c1ccncn1)N
• InChI: InChI=1S/C6H9N3/c1-5(7)6-2-3-8-4-9-6/h2-5H,7H2,1H3
• InChIKey: OCZUDXKITNRVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(pyrimidin-4-yl)ethanamine
• Synonyms: (1-pyrimidin-4-ylethyl)amine

Database IDs

• CAS Number: 65971-81-5
• MDL Number: MFCD09971321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.950278
• LogD (pH = 7.4): -1.4178691
• Log P: -0.17425998
• Molar Refractivity: 35.1674 cm^3
• Polarizability: 13.742183 Å^3
• Polar Surface Area: 51.8 Å^2