4-(furan-2-yl)pyrimidin-2-amine

• ChemBase ID: 59735
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(nccc1c1occc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccco1
• InChI: InChI=1S/C8H7N3O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H,(H2,9,10,11)
• InChIKey: JTOGGBLTIHXWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(furan-2-yl)pyrimidin-2-amine
• Synonyms: 4-(furan-2-yl)pyrimidin-2-amine; 4-(2-Furyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD01940445
• PubChem SID: 162064498
• PubChem CID: 3804989

CALCULATED PROPERTIES

• Acid pKa: 16.274618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99198973
• LogD (pH = 7.4): 0.99290615
• Log P: 0.99291784
• Molar Refractivity: 44.5238 cm^3
• Polarizability: 17.501677 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%