(9H-purin-6-yl)methanamine

• ChemBase ID: 813770
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: C(N)c1c2nc[nH]c2ncn1
• Canonical SMILES: NCc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C6H7N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,1,7H2,(H,8,9,10,11)
• InChIKey: FELHYNZKVDMRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-purin-6-yl)methanamine
• IUPAC Traditional name: 9H-purin-6-ylmethanamine
• Synonyms: (9H-purin-6-yl)methanamine

Database IDs

• CAS Number: 98141-15-2

CALCULATED PROPERTIES

• Acid pKa: 10.388364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8460512
• LogD (pH = 7.4): -2.294206
• Log P: -1.2464341
• Molar Refractivity: 39.5366 cm^3
• Polarizability: 15.573631 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%