4-chloro-5H,6H,7H-cyclopenta[b]pyridin-7-ol

• ChemBase ID: 69076
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c12c(c(ccn1)Cl)CCC2O
• Canonical SMILES: OC1CCc2c1nccc2Cl
• InChI: InChI=1S/C8H8ClNO/c9-6-3-4-10-8-5(6)1-2-7(8)11/h3-4,7,11H,1-2H2
• InChIKey: OXHBZGCVWSXMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H,6H,7H-cyclopenta[b]pyridin-7-ol
• IUPAC Traditional name: 4-chloro-5H,6H,7H-cyclopenta[b]pyridin-7-ol
• Synonyms: 4-Chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

Database IDs

• CAS Number: 126053-15-4
• MDL Number: MFCD13152137
• PubChem SID: 162034805
• PubChem CID: 56965735

CALCULATED PROPERTIES

• Acid pKa: 13.709451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3580375
• LogD (pH = 7.4): 1.3699986
• Log P: 1.3701537
• Molar Refractivity: 42.6555 cm^3
• Polarizability: 16.660843 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%