{7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methanol

• ChemBase ID: 65537
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(cnc2c(c1CO)OCCO2)Cl
• Canonical SMILES: OCc1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C8H8ClNO3/c9-6-3-10-8-7(5(6)4-11)12-1-2-13-8/h3,11H,1-2,4H2
• InChIKey: YKVVXYYYNBHYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methanol
• IUPAC Traditional name: {7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methanol
• Synonyms: (7-Chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-8-yl)methanol; (7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)methanol

Database IDs

• MDL Number: MFCD20487092
• PubChem SID: 162031276
• PubChem CID: 71299062

CALCULATED PROPERTIES

• Acid pKa: 14.121221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6998525
• LogD (pH = 7.4): 0.6998582
• Log P: 0.69985837
• Molar Refractivity: 46.7927 cm^3
• Polarizability: 18.214422 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false