1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridine

• ChemBase ID: 10223
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1ccc2c(c1)cc1c(n2)CCNC1
• Canonical SMILES: C1NCc2c(C1)nc1c(c2)cncc1
• InChI: InChI=1S/C11H11N3/c1-3-12-6-8-5-9-7-13-4-2-11(9)14-10(1)8/h1,3,5-6,13H,2,4,7H2
• InChIKey: AIABLTNJAVAKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridine
• IUPAC Traditional name: 1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridine
• Synonyms: 1,2,3,4-Tetrahydropyrido-[4,3-b]-[1,6]-naphthyridine; 1,2,3,4-Tetrahydropyrido-[4,3-b][1,6]-naphthyridine

Database IDs

• CAS Number: 387358-40-9
• MDL Number: MFCD00203189
• PubChem SID: 160973530
• PubChem CID: 2737269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.500338
• LogD (pH = 7.4): -0.9900913
• Log P: 0.5412888
• Molar Refractivity: 53.8022 cm^3
• Polarizability: 22.329958 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false