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

• ChemBase ID: 64869
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1cnc2c(c1OC)CNCC2.Cl
• Canonical SMILES: COc1ncnc2c1CNCC2.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c1-12-8-6-4-9-3-2-7(6)10-5-11-8;/h5,9H,2-4H2,1H3;1H
• InChIKey: XZXUVERYJNSKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-54-1
• MDL Number: MFCD11518993
• PubChem SID: 162030608
• PubChem CID: 56777100

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2535825
• LogD (pH = 7.4): -0.52580315
• Log P: 0.11458248
• Molar Refractivity: 45.4788 cm^3
• Polarizability: 17.307228 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%