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

• ChemBase ID: 65462
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c12c(C(=O)O)ncnc1[nH]cc2
• Canonical SMILES: OC(=O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: CSVBAOOXLRAOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1005206-17-6
• MDL Number: MFCD13193623
• PubChem SID: 162031201
• PubChem CID: 57415818

CALCULATED PROPERTIES

• Acid pKa: 0.7049076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6136925
• LogD (pH = 7.4): -1.6303536
• Log P: -1.6135337
• Molar Refractivity: 40.6456 cm^3
• Polarizability: 15.4796715 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 (dec) °C; 215°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%