(1-15N)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 136325
• Molecular Formular: C7H6N2
• Molecular Mass: 119.1293489
• Monoisotopic Mass: 119.0501331
• SMILES: c1cc2cc[15nH]c2nc1
• Canonical SMILES: c1cnc2c(c1)cc[15nH]2
• InChI: InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)/i9+1
• InChIKey: MVXVYAKCVDQRLW-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^5N)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: (1-^1^5N)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 1H-Pyrrolo-1-15N(2,3-b)pyridine; 7-Azaindole-1-15N

Database IDs

• MDL Number: MFCD18632577
• PubChem SID: 162230595
• PubChem CID: 71309729

CALCULATED PROPERTIES

• Acid pKa: 15.662374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1775688
• LogD (pH = 7.4): 1.221206
• Log P: 1.2217975
• Molar Refractivity: 34.9402 cm^3
• Polarizability: 13.9976425 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °C (lit.); 105-107 °C (lit.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 119.11 by atom % calculation
• Empirical Formula (Hill Notation): C7H615NN

DETAILS

Sigma Aldrich - 699411

Other Notes
Bulk stock may be available for this product. Please contact the Stable Isotope Customer Service Group at 937-859-1808 (1-800-448-9760 for US & Canada) or email us at isosales@sial.com
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.