2-hydrazinyl-4-methoxypyrimidine

• ChemBase ID: 37484
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1c(NN)nccc1OC
• Canonical SMILES: COc1ccnc(n1)NN
• InChI: InChI=1S/C5H8N4O/c1-10-4-2-3-7-5(8-4)9-6/h2-3H,6H2,1H3,(H,7,8,9)
• InChIKey: HXQPYFMXCAIHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-methoxypyrimidine
• IUPAC Traditional name: 2-hydrazinyl-4-methoxypyrimidine
• Synonyms: 2-Hydrazino-4-methoxypyrimidine

Database IDs

• CAS Number: 89181-80-6
• MDL Number: MFCD02734394
• PubChem SID: 161000791
• PubChem CID: 817003

CALCULATED PROPERTIES

• Acid pKa: 15.107816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.384912
• LogD (pH = 7.4): 0.502777
• Log P: 0.55695033
• Molar Refractivity: 39.1517 cm^3
• Polarizability: 13.666393 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.581

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%