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

• ChemBase ID: 239526
• Molecular Formular: C14H15Cl2N3
• Molecular Mass: 296.195
• Monoisotopic Mass: 295.06430286
• SMILES: c12c(ncnc1CCN(C2)Cc1ccccc1)Cl.Cl
• Canonical SMILES: Clc1ncnc2c1CN(CC2)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H14ClN3.ClH/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;1H
• InChIKey: YVHKAZWKXHIUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14586403
• PubChem SID: 164295436
• PubChem CID: 71756428

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

• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%