1-N,1-N-dimethyl-4-N-(9H-purin-6-yl)benzene-1,4-diamine hydrochloride

• ChemBase ID: 184652
• Molecular Formular: C13H15ClN6
• Molecular Mass: 290.7514
• Monoisotopic Mass: 290.10467219
• SMILES: c12c(ncnc1[nH]cn2)Nc1ccc(N(C)C)cc1.Cl
• Canonical SMILES: CN(c1ccc(cc1)Nc1ncnc2c1nc[nH]2)C.Cl
• InChI: InChI=1S/C13H14N6.ClH/c1-19(2)10-5-3-9(4-6-10)18-13-11-12(15-7-14-11)16-8-17-13;/h3-8H,1-2H3,(H2,14,15,16,17,18);1H
• InChIKey: YXOUCGGDQODPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-N-(9H-purin-6-yl)benzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-N-(9H-purin-6-yl)benzene-1,4-diamine hydrochloride

Database IDs

• PubChem SID: 164240562
• PubChem CID: 52993384

CALCULATED PROPERTIES

• Acid pKa: 9.8335905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2217336
• LogD (pH = 7.4): 1.8093755
• Log P: 1.8458829
• Molar Refractivity: 74.8137 cm^3
• Polarizability: 27.75176 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds