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

• ChemBase ID: 64868
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1cnc2c(c1C)CCNC2.Cl
• Canonical SMILES: Cc1ncnc2c1CCNC2.Cl
• InChI: InChI=1S/C8H11N3.ClH/c1-6-7-2-3-9-4-8(7)11-5-10-6;/h5,9H,2-4H2,1H3;1H
• InChIKey: CYAAPSYFJHARCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-72-3
• MDL Number: MFCD11518992
• PubChem SID: 162030607
• PubChem CID: 55274148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4523168
• LogD (pH = 7.4): -0.73178965
• Log P: -0.13918515
• Molar Refractivity: 43.3492 cm^3
• Polarizability: 16.541368 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%