7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 287623
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: O=C(c1cc2cncnc2[nH]1)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ncnc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-1-4-2-8-3-9-6(4)10-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: HHZKYTGSMOMGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 1016241-64-7
• PubChem SID: 180673154
• PubChem CID: 45790058

CALCULATED PROPERTIES

• Acid pKa: 3.3730626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6470234
• LogD (pH = 7.4): -2.696604
• Log P: -1.5838385
• Molar Refractivity: 40.8951 cm^3
• Polarizability: 15.473189 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%