methyl 1,4-dioxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 151973
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: COC(=O)C1C(=O)c2ccccc2C(=O)N1
• Canonical SMILES: COC(=O)C1NC(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,8H,1H3,(H,12,14)
• InChIKey: FQCQGFASLAKUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,4-dioxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 1,4-dioxo-2,3-dihydroisoquinoline-3-carboxylate
• Synonyms: 3-Carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione; 3-甲氧羰基-1,2,3,4-四氢异喹啉-1,4-二酮

Database IDs

• CAS Number: 91092-92-1
• MDL Number: MFCD03425940
• PubChem SID: 24880037; 162246119
• PubChem CID: 4281881

CALCULATED PROPERTIES

• Acid pKa: 6.0017724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5612768
• LogD (pH = 7.4): -0.72735417
• Log P: 0.4467508
• Molar Refractivity: 54.626 cm^3
• Polarizability: 20.703335 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9NO4

DETAILS

Sigma Aldrich - 562459

Packaging
1 g in glass bottle