2-chloro-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 298659
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: Cc1cc(=O)n(c2c1cnc(n2)Cl)C1CCCC1
• Canonical SMILES: Clc1ncc2c(n1)n(C1CCCC1)c(=O)cc2C
• InChI: InChI=1S/C13H14ClN3O/c1-8-6-11(18)17(9-4-2-3-5-9)12-10(8)7-15-13(14)16-12/h6-7,9H,2-5H2,1H3
• InChIKey: BSKNQSYIDZUXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 2-chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• Synonyms: 2-Chloro-8-cyclopentyl-5-methyl-8H-pyrido[2,3-d]pyrimidin-7-one; 2-氯-8-环戊基-5-甲基-8H-吡啶并[2,3-d]嘧啶-7-酮

Database IDs

• MDL Number: MFCD13181207
• PubChem SID: 180684190
• PubChem CID: 44248248

CALCULATED PROPERTIES

• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6948023
• LogD (pH = 7.4): 2.6948023
• Log P: 2.6948023
• Molar Refractivity: 71.5667 cm^3
• Polarizability: 26.709202 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%