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

• ChemBase ID: 64867
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1cnc2c(c1OC)CCNC2.Cl
• Canonical SMILES: COc1ncnc2c1CCNC2.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c1-12-8-6-2-3-9-4-7(6)10-5-11-8;/h5,9H,2-4H2,1H3;1H
• InChIKey: QDDZJQFJFPYUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-77-8
• MDL Number: MFCD11846181
• PubChem SID: 162030606
• PubChem CID: 50990943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9794422
• LogD (pH = 7.4): -0.29573652
• Log P: 0.16623095
• Molar Refractivity: 45.5344 cm^3
• Polarizability: 17.309889 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%