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

• ChemBase ID: 289582
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: Clc1c2c(CN(Cc3ccccc3)CC2)ncn1
• Canonical SMILES: Clc1ncnc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H14ClN3/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
• InChIKey: ZUDXEFPMOWJJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 192869-80-0
• MDL Number: MFCD09030049
• PubChem SID: 180675113
• PubChem CID: 21958838

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+%