2,4-dichloro-5H,6H,7H-cyclopenta[b]pyridine hydrochloride

• ChemBase ID: 64911
• Molecular Formular: C8H8Cl3N
• Molecular Mass: 224.51482
• Monoisotopic Mass: 222.9722323
• SMILES: n1c(cc(c2c1CCC2)Cl)Cl.Cl
• Canonical SMILES: Clc1cc(Cl)c2c(n1)CCC2.Cl
• InChI: InChI=1S/C8H7Cl2N.ClH/c9-6-4-8(10)11-7-3-1-2-5(6)7;/h4H,1-3H2;1H
• InChIKey: YOXSTBDHGDRLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5H,6H,7H-cyclopenta[b]pyridine hydrochloride
• IUPAC Traditional name: 2,4-dichloro-5H,6H,7H-cyclopenta[b]pyridine hydrochloride
• Synonyms: 2,4-Dichloro-6,7-dihydro-5H-cyclopenta[b]pyridine hydrochloride

Database IDs

• CAS Number: 1187830-87-0
• MDL Number: MFCD11846186
• PubChem SID: 162030650
• PubChem CID: 56777000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0654283
• LogD (pH = 7.4): 3.0654414
• Log P: 3.0654414
• Molar Refractivity: 47.0294 cm^3
• Polarizability: 17.91308 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%