1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine

• ChemBase ID: 285420
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(c2ccc(cc2)C(N)C)cncnc1
• Canonical SMILES: CC(c1ccc(cc1)c1cncnc1)N
• InChI: InChI=1S/C12H13N3/c1-9(13)10-2-4-11(5-3-10)12-6-14-8-15-7-12/h2-9H,13H2,1H3
• InChIKey: AEJFWHRDKIKKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(pyrimidin-5-yl)phenyl]ethanamine
• Synonyms: 1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD16829946
• PubChem SID: 180670951
• PubChem CID: 56828559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7638103
• LogD (pH = 7.4): -0.970561
• Log P: 1.2393043
• Molar Refractivity: 60.7507 cm^3
• Polarizability: 24.778841 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%