5-methoxypyrimidin-2-amine

• ChemBase ID: 160237
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1nc(ncc1OC)N
• Canonical SMILES: COc1cnc(nc1)N
• InChI: InChI=1S/C5H7N3O/c1-9-4-2-7-5(6)8-3-4/h2-3H,1H3,(H2,6,7,8)
• InChIKey: KAHHAPNRIQLSFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidin-2-amine
• IUPAC Traditional name: 5-methoxypyrimidin-2-amine
• Synonyms: 5-Methoxy-2-pyrimidinamine; 2-Amino-5-methoxypyrimidine

Database IDs

• CAS Number: 13418-77-4
• PubChem SID: 162254372
• PubChem CID: 2305244

CALCULATED PROPERTIES

• Acid pKa: 17.64918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25915378
• LogD (pH = 7.4): -0.25808933
• Log P: -0.25807574
• Molar Refractivity: 33.8319 cm^3
• Polarizability: 12.234481 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Tan to Brown Solid
• Melting Point: 86-88°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 98%