6-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde

• ChemBase ID: 120629
• Molecular Formular: C11H6ClNO3
• Molecular Mass: 235.62324
• Monoisotopic Mass: 235.00362074
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)C=O)Cl
• Canonical SMILES: O=Cc1cc2cc3OCOc3cc2nc1Cl
• InChI: InChI=1S/C11H6ClNO3/c12-11-7(4-14)1-6-2-9-10(16-5-15-9)3-8(6)13-11/h1-4H,5H2
• InChIKey: BFMGNLHCLPBIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
• IUPAC Traditional name: 6-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
• Synonyms: 6-chloro-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde; 6-chloro[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde; 2-Chloro-6,7-methylenedioxy-3-quinolinecarboxaldehyde; 6-Chloro[1,3]dioxolo[4,5-g]quinoline-7-carboxaldehyde; 2-氯-6,7-亚甲基二氧-3-喹啉甲醛; 6-氯[1,3]二噁唑[4,5-g]喹啉-7-甲醛

Database IDs

• CAS Number: 332382-81-7
• MDL Number: MFCD02049248
• PubChem SID: 24885777; 162214982
• PubChem CID: 847400

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2908568
• LogD (pH = 7.4): 2.290858
• Log P: 2.290858
• Molar Refractivity: 58.1963 cm^3
• Polarizability: 23.259623 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-234 °C

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): C11H6ClNO3

DETAILS

Sigma Aldrich - 683728

Application
Starter in the synthesis of the quinoline based natural products1
Packaging
1, 5 g in glass bottle