ethyl 3-hydroxy-5H,6H,7H,8H,9H-pyridazino[3,4-d]azepine-7-carboxylate

• ChemBase ID: 69055
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: N1(CCc2c(CC1)cc(nn2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCc2c(CC1)nnc(c2)O
• InChI: InChI=1S/C11H15N3O3/c1-2-17-11(16)14-5-3-8-7-10(15)13-12-9(8)4-6-14/h7H,2-6H2,1H3,(H,13,15)
• InChIKey: NMPMZCGARURKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-5H,6H,7H,8H,9H-pyridazino[3,4-d]azepine-7-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-5H,6H,8H,9H-pyridazino[3,4-d]azepine-7-carboxylate
• Synonyms: Ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate; Ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino-[3,4-d]azepine-7(6H)-carboxylate

Database IDs

• CAS Number: 1190897-26-7
• MDL Number: MFCD12756173
• PubChem SID: 162034784
• PubChem CID: 46856487

CALCULATED PROPERTIES

• Acid pKa: 7.5476737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.565626
• LogD (pH = 7.4): 0.34042162
• Log P: 0.56945896
• Molar Refractivity: 62.7317 cm^3
• Polarizability: 23.286545 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%