4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 287622
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: O=C(c1c[nH]c2c(Cl)ncnc12)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1ncnc2Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-6-5-4(10-2-11-6)3(1-9-5)7(12)13/h1-2,9H,(H,12,13)
• InChIKey: SYUREEKHRDWOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• Synonyms: 4-Chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

Database IDs

• CAS Number: 853058-43-2
• MDL Number: MFCD09999221
• PubChem SID: 180673153
• PubChem CID: 45789730

CALCULATED PROPERTIES

• Acid pKa: 3.6782236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8854149
• LogD (pH = 7.4): -2.3283424
• Log P: 0.6972944
• Molar Refractivity: 46.5591 cm^3
• Polarizability: 18.124035 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%