7-benzyl-4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine dihydrochloride

• ChemBase ID: 292685
• Molecular Formular: C14H16Cl3N3
• Molecular Mass: 332.65594
• Monoisotopic Mass: 331.04098057
• SMILES: Cl.Cl.Clc1ncnc2c1CCN(Cc1ccccc1)C2
• Canonical SMILES: Clc1ncnc2c1CCN(C2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H14ClN3.2ClH/c15-14-12-6-7-18(9-13(12)16-10-17-14)8-11-4-2-1-3-5-11;;/h1-5,10H,6-9H2;2*1H
• InChIKey: NWNUSHQFIUQGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1255099-37-6
• PubChem SID: 180678216
• PubChem CID: 70700996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8530261
• LogD (pH = 7.4): 2.4028318
• Log P: 2.6611876
• Molar Refractivity: 74.5311 cm^3
• Polarizability: 28.145376 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%