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

• ChemBase ID: 280152
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: n1c(ncc2c1CCNC2)S
• Canonical SMILES: Sc1ncc2c(n1)CCNC2
• InChI: InChI=1S/C7H9N3S/c11-7-9-4-5-3-8-2-1-6(5)10-7/h4,8H,1-3H2,(H,9,10,11)
• InChIKey: KLFLEGPJGSHEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040778
• PubChem SID: 180665683
• PubChem CID: 16228815

CALCULATED PROPERTIES

• Acid pKa: 9.358769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.333409
• LogD (pH = 7.4): -0.6544588
• Log P: 0.18517703
• Molar Refractivity: 46.6579 cm^3
• Polarizability: 17.851334 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.142

Product Information

• Purity: 95%