pyrimidin-2-ylmethanamine

• ChemBase ID: 63080
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c1(ncccn1)CN
• Canonical SMILES: NCc1ncccn1
• InChI: InChI=1S/C5H7N3/c6-4-5-7-2-1-3-8-5/h1-3H,4,6H2
• InChIKey: ROSKZJGILXBSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-2-ylmethanamine; (pyrimidin-2-yl)methanamine
• IUPAC Traditional name: pyrimidin-2-ylmethanamine
• Synonyms: 2-Aminomethylpyrimidine; 2-Pyrimidinemethanamine

Database IDs

• CAS Number: 75985-45-4
• MDL Number: MFCD06212857
• PubChem SID: 162028819
• PubChem CID: 4658047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5295417
• LogD (pH = 7.4): -0.83975744
• Log P: -0.3547704
• Molar Refractivity: 30.7064 cm^3
• Polarizability: 11.901853 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%