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

• ChemBase ID: 63387
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1nc2c(c(c[nH]2)C(=O)O)c(Cl)n1
• Canonical SMILES: OC(=O)c1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
• InChIKey: LRWDLEGXXQAORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186519-92-6
• MDL Number: MFCD11518908
• PubChem SID: 162029126
• PubChem CID: 22460866

CALCULATED PROPERTIES

• Acid pKa: 2.9656365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0280726
• LogD (pH = 7.4): -2.3839076
• Log P: 0.08109329
• Molar Refractivity: 46.8837 cm^3
• Polarizability: 17.496305 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%