methyl 3-amino-6-chlorothieno[2,3-b]1,8-naphthyridine-2-carboxylate

• ChemBase ID: 61762
• Molecular Formular: C12H8ClN3O2S
• Molecular Mass: 293.72882
• Monoisotopic Mass: 293.00257519
• SMILES: c1(sc2c(c1N)cc1c(n2)ncc(c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc1c(n2)ncc(c1)Cl
• InChI: InChI=1S/C12H8ClN3O2S/c1-18-12(17)9-8(14)7-3-5-2-6(13)4-15-10(5)16-11(7)19-9/h2-4H,14H2,1H3
• InChIKey: PFFZGLXRMCBFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chlorothieno[2,3-b]1,8-naphthyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chlorothieno[2,3-b]1,8-naphthyridine-2-carboxylate
• Synonyms: methyl 3-amino-6-chlorothieno[2,3-b]1,8-naphthyridine-2-carboxylate; Methyl 3-amino-6-chlorothieno[2,3-b]-1,8-naphthyridine-2-carboxylate

Database IDs

• MDL Number: MFCD20444443
• PubChem SID: 162027503
• PubChem CID: 56773895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0427547
• LogD (pH = 7.4): 3.0427547
• Log P: 3.0427547
• Molar Refractivity: 74.0025 cm^3
• Polarizability: 28.3893 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 dec °C; 260°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%