5-chloro-3-iodopyrazolo[1,5-a]pyrimidine

• ChemBase ID: 68273
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: c12nc(ccn1ncc2I)Cl
• Canonical SMILES: Clc1ccn2c(n1)c(I)cn2
• InChI: InChI=1S/C6H3ClIN3/c7-5-1-2-11-6(10-5)4(8)3-9-11/h1-3H
• InChIKey: OPASGSRWIMSJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-iodopyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-chloro-3-iodopyrazolo[1,5-a]pyrimidine
• Synonyms: 5-Chloro-3-iodopyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 923595-58-8
• MDL Number: MFCD13193346
• PubChem SID: 162034005
• PubChem CID: 46941644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4061337
• LogD (pH = 7.4): 2.406139
• Log P: 2.406139
• Molar Refractivity: 63.0022 cm^3
• Polarizability: 19.782003 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%