5,6-diamino-2-(chloromethyl)-8-(diethylamino)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase ID: 249931
• Molecular Formular: C16H19ClN6O
• Molecular Mass: 346.81466
• Monoisotopic Mass: 346.13088694
• SMILES: c1(c(nc(c2c1c1c(nc2N)OC(C1)CCl)N)N(CC)CC)C#N
• Canonical SMILES: ClCC1Oc2c(C1)c1c(C#N)c(nc(c1c(n2)N)N)N(CC)CC
• InChI: InChI=1S/C16H19ClN6O/c1-3-23(4-2)15-10(7-18)11-9-5-8(6-17)24-16(9)22-14(20)12(11)13(19)21-15/h8H,3-6H2,1-2H3,(H2,19,21)(H2,20,22)
• InChIKey: JBBUURHWECSQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2-(chloromethyl)-8-(diethylamino)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-2-(chloromethyl)-8-(diethylamino)-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-2-(chloromethyl)-8-(diethylamino)-1,2-dihydrofuro[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD05267024
• PubChem SID: 164305841
• PubChem CID: 3502513

CALCULATED PROPERTIES

• Acid pKa: 19.537676
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5307598
• LogD (pH = 7.4): 2.5315757
• Log P: 2.531586
• Molar Refractivity: 97.2829 cm^3
• Polarizability: 35.888325 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%