2-chloro-4-methyl-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 39955
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: n1c2c(c(cc1Cl)C)CCC2
• Canonical SMILES: Clc1cc(C)c2c(n1)CCC2
• InChI: InChI=1S/C9H10ClN/c1-6-5-9(10)11-8-4-2-3-7(6)8/h5H,2-4H2,1H3
• InChIKey: JOJFZYVLQKMUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 2-chloro-4-methyl-5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 2-chloro-4-methyl-5H,6H,7H-cyclopenta[b]pyridine; 2-Chloro-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine

Database IDs

• CAS Number: 267242-99-9; 83939-58-6
• MDL Number: MFCD08056605
• PubChem SID: 161003262
• PubChem CID: 18525962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9740176
• LogD (pH = 7.4): 2.974808
• Log P: 2.9748182
• Molar Refractivity: 47.2658 cm^3
• Polarizability: 17.757214 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 58-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%