N-(furan-2-ylmethyl)-3H-purin-6-amine

• ChemBase ID: 103343
• Molecular Formular: C10H9N5O
• Molecular Mass: 215.21136
• Monoisotopic Mass: 215.08070993
• SMILES: C(Nc1c2ncnc2[nH]cn1)c1ccco1
• Canonical SMILES: c1coc(c1)CNc1nc[nH]c2c1ncn2
• InChI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
• InChIKey: QANMHLXAZMSUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3H-purin-6-amine; N-(furan-2-ylmethyl)-1H-purin-6-amine
• IUPAC Traditional name: FAP; kinetin
• Synonyms: 6-Furfurylaminopurine; N^6-Furfuryladenine; KINETIN

Database IDs

• CAS Number: 525-79-1
• EC Number: 208-382-2
• MDL Number: MFCD00075757
• PubChem SID: 162091293
• PubChem CID: 3830

CALCULATED PROPERTIES

• Acid pKa: 6.0988073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27766225
• LogD (pH = 7.4): -0.47555414
• Log P: 0.3642363
• Molar Refractivity: 59.4067 cm^3
• Polarizability: 21.665754 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ~98%; 98%

DETAILS

MP Biomedicals - 02151404

m.p. 266-267° U.V. max. 268 nm
Purity: ~98%