sodium {6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanide

• ChemBase ID: 143880
• Molecular Formular: C8H10N3NaS
• Molecular Mass: 203.23987
• Monoisotopic Mass: 203.04931262
• SMILES: CN1CCc2c(cnc(n2)[S-])C1.[Na+]
• Canonical SMILES: CN1CCc2c(C1)cnc(n2)[S-].[Na+]
• InChI: InChI=1S/C8H11N3S.Na/c1-11-3-2-7-6(5-11)4-9-8(12)10-7;/h4H,2-3,5H2,1H3,(H,9,10,12);/q;+1/p-1
• InChIKey: PEBJNMVJZAIGGL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium {6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanide
• IUPAC Traditional name: sodium {6-methyl-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanide
• Synonyms: Sodium 6-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate

Database IDs

• MDL Number: MFCD13194052
• PubChem SID: 162238097
• PubChem CID: 53398828

CALCULATED PROPERTIES

• Acid pKa: 9.540014
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.325815
• LogD (pH = 7.4): -0.70006573
• Log P: 0.44769433
• Molar Refractivity: 49.1149 cm^3
• Polarizability: 19.99711 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10N3NaS

DETAILS

Sigma Aldrich - CBR00707

Other Notes
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Legal Information
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