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

• ChemBase ID: 64920
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1cc2c(nc1)CCNC2.Cl
• Canonical SMILES: C1NCc2c(C1)ncnc2.Cl
• InChI: InChI=1S/C7H9N3.ClH/c1-2-8-3-6-4-9-5-10-7(1)6;/h4-5,8H,1-3H2;1H
• InChIKey: NMBJBSQBCVWFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210538-68-4
• MDL Number: MFCD11043221
• PubChem SID: 162030659
• PubChem CID: 18765177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1087432
• LogD (pH = 7.4): -1.4276527
• Log P: -0.3222038
• Molar Refractivity: 38.7021 cm^3
• Polarizability: 14.776032 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%; 95+%