7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-6-carbaldehyde

• ChemBase ID: 65540
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: c1(c(nc2c(c1)OCCO2)C=O)Cl
• Canonical SMILES: O=Cc1nc2OCCOc2cc1Cl
• InChI: InChI=1S/C8H6ClNO3/c9-5-3-7-8(10-6(5)4-11)13-2-1-12-7/h3-4H,1-2H2
• InChIKey: NKLCPPLXAPBCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-6-carbaldehyde
• IUPAC Traditional name: 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-6-carbaldehyde
• Synonyms: 7-Chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridine-6-carbaldehyde; 7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbaldehyde

Database IDs

• MDL Number: MFCD20487101
• PubChem SID: 162031279
• PubChem CID: 71299065

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8542533
• LogD (pH = 7.4): 1.8542535
• Log P: 1.8542535
• Molar Refractivity: 46.1756 cm^3
• Polarizability: 17.681887 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false