pyrimidin-5-amine

• ChemBase ID: 29877
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: c1ncc(cn1)N
• Canonical SMILES: Nc1cncnc1
• InChI: InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2
• InChIKey: FVLAYJRLBLHIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-5-amine
• IUPAC Traditional name: 5-pyrimidinamine
• Synonyms: Pyrimidin-5-amine; Pyrimidin-5-amine; 5-Aminopyrimidine

Database IDs

• CAS Number: 591-55-9
• MDL Number: MFCD01529870
• PubChem SID: 160993184
• PubChem CID: 344373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7793108
• LogD (pH = 7.4): -0.77919203
• Log P: -0.7791905
• Molar Refractivity: 27.4227 cm^3
• Polarizability: 9.687106 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 166°C

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%; 98%