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

• ChemBase ID: 64719
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: C1NCc2c(C1)ncnc2Cl.Cl
• Canonical SMILES: Clc1ncnc2c1CNCC2.Cl
• InChI: InChI=1S/C7H8ClN3.ClH/c8-7-5-3-9-2-1-6(5)10-4-11-7;/h4,9H,1-3H2;1H
• InChIKey: UNRVAPSMNJIVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1172808-59-1
• MDL Number: MFCD10699262
• PubChem SID: 162030458
• PubChem CID: 44118290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7368637
• LogD (pH = 7.4): -0.029968556
• Log P: 0.5020181
• Molar Refractivity: 44.5682 cm^3
• Polarizability: 16.742378 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%