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

• ChemBase ID: 64872
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: n1c(c2c(nc1)CCN(C2)Cc1ccccc1)Cl
• Canonical SMILES: Clc1ncnc2c1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H14ClN3/c15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2
• InChIKey: RPJAAZOTUXKSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914612-23-0
• MDL Number: MFCD08273929
• PubChem SID: 162030611
• PubChem CID: 25324046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49356723
• LogD (pH = 7.4): 2.1781306
• Log P: 2.609539
• Molar Refractivity: 74.4755 cm^3
• Polarizability: 28.146786 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.326

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%