pyrimidin-5-ylmethanamine

• ChemBase ID: 63079
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: n1cncc(c1)CN
• Canonical SMILES: NCc1cncnc1
• InChI: InChI=1S/C5H7N3/c6-1-5-2-7-4-8-3-5/h2-4H,1,6H2
• InChIKey: USRYWZFLGFQQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-5-ylmethanamine; (pyrimidin-5-yl)methanamine
• IUPAC Traditional name: pyrimidin-5-ylmethanamine
• Synonyms: Pyrimidin-5-ylmethanamine; 5-(Aminomethyl)pyrimidine; (Pyrimidin-5-ylmethyl)amine; 5-Pyrimidinemethanamine

Database IDs

• CAS Number: 25198-95-2
• MDL Number: MFCD07776948
• PubChem SID: 162028818
• PubChem CID: 18953632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.680795
• LogD (pH = 7.4): -2.260922
• Log P: -0.8244961
• Molar Refractivity: 31.1957 cm^3
• Polarizability: 11.900228 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Low-Melting Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%