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

• ChemBase ID: 54912
• Molecular Formular: C7H3ClN4
• Molecular Mass: 178.57852
• Monoisotopic Mass: 178.0046238
• SMILES: c1nc2c(c(n1)Cl)c(c[nH]2)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C7H3ClN4/c8-6-5-4(1-9)2-10-7(5)12-3-11-6/h2-3H,(H,10,11,12)
• InChIKey: NEWCOPCSNFUQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24391-41-1
• MDL Number: MFCD12406095
• PubChem SID: 162059675
• PubChem CID: 22484542

CALCULATED PROPERTIES

• Acid pKa: 10.873851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1955919
• LogD (pH = 7.4): 1.1961277
• Log P: 1.1962775
• Molar Refractivity: 45.3491 cm^3
• Polarizability: 16.908152 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%