5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 53242
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: C1CNCc2c1nc(nc2)N
• Canonical SMILES: Nc1ncc2c(n1)CCNC2
• InChI: InChI=1S/C7H10N4/c8-7-10-4-5-3-9-2-1-6(5)11-7/h4,9H,1-3H2,(H2,8,10,11)
• InChIKey: GODUBAMOGMWQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 124458-31-7
• MDL Number: MFCD08447401
• PubChem SID: 162058005
• PubChem CID: 10955180

CALCULATED PROPERTIES

• Acid pKa: 16.714218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3364465
• LogD (pH = 7.4): -1.6938734
• Log P: -0.4723437
• Molar Refractivity: 43.3485 cm^3
• Polarizability: 15.921763 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%