methyl 2-hydroxy-4-oxo-4H,6H,7H,8H,9H,10H-pyrido[1,2-a]azepine-1-carboxylate

• ChemBase ID: 249285
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c2n(c(=O)cc1O)CCCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCCCC2
• InChI: InChI=1S/C12H15NO4/c1-17-12(16)11-8-5-3-2-4-6-13(8)10(15)7-9(11)14/h7,14H,2-6H2,1H3
• InChIKey: SFHKBRKOHLUOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-oxo-4H,6H,7H,8H,9H,10H-pyrido[1,2-a]azepine-1-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-4-oxo-6H,7H,8H,9H,10H-pyrido[1,2-a]azepine-1-carboxylate
• Synonyms: methyl 2-hydroxy-4-oxo-4,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1-carboxylate

Database IDs

• CAS Number: 37704-44-2
• MDL Number: MFCD04037739
• PubChem SID: 164305195
• PubChem CID: 54694251

CALCULATED PROPERTIES

• Acid pKa: 6.9276466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7800824
• LogD (pH = 7.4): 0.19789672
• Log P: 0.7960052
• Molar Refractivity: 63.4161 cm^3
• Polarizability: 23.545738 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%