1,8-diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile

• ChemBase ID: 249916
• Molecular Formular: C11H11N5O2
• Molecular Mass: 245.23734
• Monoisotopic Mass: 245.09127462
• SMILES: c12c(nc(c(c2cc(nc1N)OC)C#N)OC)N
• Canonical SMILES: COc1nc(N)c2c(c1)c(C#N)c(nc2N)OC
• InChI: InChI=1S/C11H11N5O2/c1-17-7-3-5-6(4-12)11(18-2)16-10(14)8(5)9(13)15-7/h3H,1-2H3,(H2,13,15)(H2,14,16)
• InChIKey: PWTPNGNIVWZAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile
• IUPAC Traditional name: 1,8-diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile
• Synonyms: 1,8-diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile

Database IDs

• CAS Number: 19858-61-8
• MDL Number: MFCD02358955
• PubChem SID: 164305826
• PubChem CID: 730229

CALCULATED PROPERTIES

• Acid pKa: 18.84039
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7877607
• LogD (pH = 7.4): 0.7881052
• Log P: 0.7881096
• Molar Refractivity: 67.4972 cm^3
• Polarizability: 25.212145 Å^3
• Polar Surface Area: 120.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.827

Product Information

• Purity: 95%