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

• ChemBase ID: 64718
• Molecular Formular: C14H15Cl2N3
• Molecular Mass: 296.195
• Monoisotopic Mass: 295.06430286
• SMILES: n1cnc2c(c1Cl)CCN(C2)Cc1ccccc1.Cl
• Canonical SMILES: Clc1ncnc2c1CCN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H14ClN3.ClH/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;1H
• InChIKey: PDGHKVHYRGPTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 192869-80-0; 1187830-71-2
• MDL Number: MFCD08458226
• PubChem SID: 162030457
• PubChem CID: 56776975

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%