(2S)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrobromide

• ChemBase ID: 155260
• Molecular Formular: C15H17BrN2O3
• Molecular Mass: 353.21108
• Monoisotopic Mass: 352.04225441
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@@H]1CCCN1.Br
• Canonical SMILES: O=C([C@@H]1CCCN1)Nc1ccc2c(c1)oc(=O)cc2C.Br
• InChI: InChI=1S/C15H16N2O3.BrH/c1-9-7-14(18)20-13-8-10(4-5-11(9)13)17-15(19)12-3-2-6-16-12;/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,19);1H/t12-;/m0./s1
• InChIKey: MMAGBLTXSIXDLZ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrobromide
• IUPAC Traditional name: (2S)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide hydrobromide
• Synonyms: L-Proline-7-amido-4-methylcoumarin hydrobromide

Database IDs

• CAS Number: 115388-93-7
• MDL Number: MFCD00213795
• PubChem SID: 24898717; 162249398
• PubChem CID: 2733764

CALCULATED PROPERTIES

• Acid pKa: 13.042556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7196808
• LogD (pH = 7.4): -0.5914969
• Log P: 1.4466689
• Molar Refractivity: 76.1142 cm^3
• Polarizability: 28.746956 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C15H16N2O3 · HBr