2-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine

• ChemBase ID: 65127
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: C1NCc2c(C1)nc(nc2)Cl
• Canonical SMILES: Clc1ncc2c(n1)CCNC2
• InChI: InChI=1S/C7H8ClN3/c8-7-10-4-5-3-9-2-1-6(5)11-7/h4,9H,1-3H2
• InChIKey: AFGGDJZHKDARGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
• IUPAC Traditional name: 2-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
• Synonyms: 2-Chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Database IDs

• CAS Number: 944901-59-1
• MDL Number: MFCD09750205
• PubChem SID: 162030866
• PubChem CID: 22308484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1953404
• LogD (pH = 7.4): -0.51228607
• Log P: 0.58634657
• Molar Refractivity: 44.2007 cm^3
• Polarizability: 16.798716 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%