3-(2-chloropyrimidin-4-yl)-1H-indole

• ChemBase ID: 294859
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: Clc1nc(ccn1)c1c[nH]c2c1cccc2
• Canonical SMILES: Clc1nccc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H8ClN3/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H
• InChIKey: YJGKIMCJZOZIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyrimidin-4-yl)-1H-indole
• IUPAC Traditional name: 3-(2-chloropyrimidin-4-yl)-1H-indole
• Synonyms: 3-(2-Chloropyrimidin-4-yl)-1H-indole

Database IDs

• CAS Number: 945016-63-7
• MDL Number: MFCD16658942
• PubChem SID: 180680390
• PubChem CID: 59743428

CALCULATED PROPERTIES

• Acid pKa: 14.715717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0901234
• LogD (pH = 7.4): 3.0901234
• Log P: 3.0901234
• Molar Refractivity: 64.0716 cm^3
• Polarizability: 26.741884 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%