4-methoxypyrimidin-2-amine

• ChemBase ID: 63110
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(nc(ncc1)N)OC
• Canonical SMILES: COc1ccnc(n1)N
• InChI: InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
• InChIKey: YNXLSFXQTQKQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyrimidin-2-amine
• IUPAC Traditional name: pyrimidine, 2-amino-4-methoxy-
• Synonyms: 4-Methoxypyrimidin-2-amine; 4-Methoxypyrimidin-2-amine; 2-Amino-4-methoxypyrimidine

Database IDs

• CAS Number: 155-90-8
• MDL Number: MFCD00619233
• PubChem SID: 162028849
• PubChem CID: 67428

CALCULATED PROPERTIES

• Acid pKa: 16.16304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22371043
• LogD (pH = 7.4): 0.33474877
• Log P: 0.3363818
• Molar Refractivity: 34.1454 cm^3
• Polarizability: 12.234069 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%