6-{[4-(aminomethyl)phenyl]methoxy}-7H-purin-2-amine

• ChemBase ID: 160266
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c12c(nc(nc1OCc1ccc(cc1)CN)N)nc[nH]2
• Canonical SMILES: NCc1ccc(cc1)COc1nc(N)nc2c1[nH]cn2
• InChI: InChI=1S/C13H14N6O/c14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19)
• InChIKey: UINSGVKWAFJDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(aminomethyl)phenyl]methoxy}-7H-purin-2-amine
• IUPAC Traditional name: 6-{[4-(aminomethyl)phenyl]methoxy}-7H-purin-2-amine
• Synonyms: 3-Amino-2-methyl-α,α-d2-benzyl Bromide Hydrobromide; 3-Amino-2-methyl-benzyl-d2 Bromide Hydrobromide; 6-((4-(Aminomethyl)benzyl)oxy)-7H-purin-2-amine

Database IDs

• CAS Number: 674799-96-3; 57414-77-4
• PubChem SID: 162254401
• PubChem CID: 25149605

CALCULATED PROPERTIES

• Acid pKa: 10.274069
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1894443
• LogD (pH = 7.4): -1.2457898
• Log P: 0.49558425
• Molar Refractivity: 77.7147 cm^3
• Polarizability: 28.821642 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

Product Information

• Purity: 95+%; 98%