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

• ChemBase ID: 63391
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: c1(Cl)c2c([nH]cc2C=O)ncn1
• Canonical SMILES: O=Cc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C7H4ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1-3H,(H,9,10,11)
• InChIKey: SEGITDCEHFAQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 908287-21-8
• MDL Number: MFCD12406099
• PubChem SID: 162029130
• PubChem CID: 56763828

CALCULATED PROPERTIES

• Acid pKa: 10.6038065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0441146
• LogD (pH = 7.4): 1.052292
• Log P: 1.0526837
• Molar Refractivity: 46.2115 cm^3
• Polarizability: 16.98745 Å^3
• Polar Surface Area: 58.64 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+%