2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine hydrochloride

• ChemBase ID: 67862
• Molecular Formular: C7H8Cl3N3
• Molecular Mass: 240.51752
• Monoisotopic Mass: 238.97838031
• SMILES: c1(nc2c(c(n1)Cl)CNCC2)Cl.Cl
• Canonical SMILES: Clc1nc2CCNCc2c(n1)Cl.Cl
• InChI: InChI=1S/C7H7Cl2N3.ClH/c8-6-4-3-10-2-1-5(4)11-7(9)12-6;/h10H,1-3H2;1H
• InChIKey: MDEUNLWIRLXZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine hydrochloride
• IUPAC Traditional name: 2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine hydrochloride
• Synonyms: 2,4-Dichloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine hydrochloride; 2,4-Dichloro-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidine hydrochloride

Database IDs

• CAS Number: 1208901-69-2
• MDL Number: MFCD12400762
• PubChem SID: 162033597
• PubChem CID: 45789965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82405746
• LogD (pH = 7.4): 0.88192374
• Log P: 1.4105684
• Molar Refractivity: 50.0668 cm^3
• Polarizability: 18.801998 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%