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

• ChemBase ID: 63930
• Molecular Formular: C9H8Cl2F3N3O2
• Molecular Mass: 318.0799296
• Monoisotopic Mass: 316.99456653
• SMILES: n1c(c2c(nc1Cl)CCNC2)Cl.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.Clc1nc2CCNCc2c(n1)Cl
• InChI: InChI=1S/C7H7Cl2N3.C2HF3O2/c8-6-4-3-10-2-1-5(4)11-7(9)12-6;3-2(4,5)1(6)7/h10H,1-3H2;(H,6,7)
• InChIKey: OTOVSBJMRBPQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1172930-59-4
• MDL Number: MFCD11044887
• PubChem SID: 162029669
• PubChem CID: 44118288

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%