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

• ChemBase ID: 64690
• Molecular Formular: C14H13Cl2N3
• Molecular Mass: 294.17912
• Monoisotopic Mass: 293.04865279
• SMILES: n1c(nc2c(c1Cl)CCN(C2)Cc1ccccc1)Cl
• Canonical SMILES: Clc1nc2CN(CCc2c(n1)Cl)Cc1ccccc1
• InChI: InChI=1S/C14H13Cl2N3/c15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13/h1-5H,6-9H2
• InChIKey: CTNDGYOJDNSZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1059735-34-0
• MDL Number: MFCD11846183
• PubChem SID: 162030429
• PubChem CID: 46839894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9066216
• LogD (pH = 7.4): 3.3724413
• Log P: 3.569738
• Molar Refractivity: 80.0297 cm^3
• Polarizability: 30.15476 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+%