6-benzyl-2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine

• ChemBase ID: 64658
• Molecular Formular: C14H13Cl2N3
• Molecular Mass: 294.17912
• Monoisotopic Mass: 293.04865279
• SMILES: n1c(c2c(nc1Cl)CCN(C2)Cc1ccccc1)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H13Cl2N3/c15-13-11-9-19(8-10-4-2-1-3-5-10)7-6-12(11)17-14(16)18-13/h1-5H,6-9H2
• InChIKey: VYVJHDWZXQWAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
• IUPAC Traditional name: 6-benzyl-2,4-dichloro-5H,7H,8H-pyrido[4,3-d]pyrimidine
• Synonyms: 6-Benzyl-2,4-dichloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Database IDs

• CAS Number: 778574-06-4
• MDL Number: MFCD08273934
• PubChem SID: 162030397
• PubChem CID: 37819015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5460043
• LogD (pH = 7.4): 3.1751337
• Log P: 3.5180895
• Molar Refractivity: 79.9741 cm^3
• Polarizability: 30.159065 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%